#METABOLOMICS WORKBENCH anderbra_20230602_132127 DATATRACK_ID:4060 STUDY_ID:ST002977 ANALYSIS_ID:AN004889 PROJECT_ID:PR001853
VERSION 1
CREATED_ON November 16, 2023, 9:14 am
#PROJECT
PR:PROJECT_TITLE Offline Two-dimensional Liquid Chromatography-Mass Spectrometry for Deep
PR:PROJECT_TITLE Annotation of the Fecal Metabolome following Fecal Microbiota Transplant
PR:PROJECT_SUMMARY In this study, we describe a novel experimental strategy using multidimensional
PR:PROJECT_SUMMARY chromatography to facilitate compound identification in untargeted metabolomics.
PR:PROJECT_SUMMARY Pooled fecal metabolite extract samples were fractionated using an offline
PR:PROJECT_SUMMARY semi-preparative liquid chromatography. The resulting fractions were analyzed by
PR:PROJECT_SUMMARY an orthogonal LC-MS/MS method, and the data were searched against commercial,
PR:PROJECT_SUMMARY public and local spectral libraries. Multidimensional chromatography yielded
PR:PROJECT_SUMMARY more than a 3-fold improvement in identified compounds compared to the typical
PR:PROJECT_SUMMARY single-dimensional LC-MS/MS approach, and successfully identified several rare
PR:PROJECT_SUMMARY and novel compounds including atypical conjugated bile acid species. Most
PR:PROJECT_SUMMARY features identified by the new approach could be matched to features that were
PR:PROJECT_SUMMARY detectable, but not identifiable, in the original single-dimensional data. An
PR:PROJECT_SUMMARY evaluation of this approach in the context of patients with recurrent
PR:PROJECT_SUMMARY Clostridioides difficile infection receiving fecal microbiota transplants is
PR:PROJECT_SUMMARY also included. Overall, our approach represents a powerful strategy for deeper
PR:PROJECT_SUMMARY annotation of the metabolome that can be implemented with common
PR:PROJECT_SUMMARY commercially-available instrumentation, and should be applicable to any dataset
PR:PROJECT_SUMMARY requiring deeper annotation of the metabolome.
PR:INSTITUTE University of Michigan
PR:DEPARTMENT Michigan Compound Identification Development Core
PR:LAST_NAME Anderson
PR:FIRST_NAME Brady
PR:ADDRESS 1000 Wall St, Ann Arbor, MI 48105
PR:EMAIL anderbra@umich.edu
PR:PHONE 734-232-8177
PR:FUNDING_SOURCE NIH U2CES030164 and P41-GM108538
PR:PUBLICATIONS Publication to come later
PR:CONTRIBUTORS Alexander Raskind, Rylan Hissong, Michael K. Dougherty, Sarah K. McGill, Ajay
PR:CONTRIBUTORS Gulati, Casey M. Theriot, Robert T. Kennedy, Charles R. Evans
#STUDY
ST:STUDY_TITLE Offline Two-dimensional Liquid Chromatography-Mass Spectrometry for Deep
ST:STUDY_TITLE Annotation of the Fecal Metabolome following Fecal Microbiota Transplant
ST:STUDY_SUMMARY In this study, we describe a novel experimental strategy using multidimensional
ST:STUDY_SUMMARY chromatography to facilitate compound identification in untargeted metabolomics.
ST:STUDY_SUMMARY Pooled fecal metabolite extract samples were fractionated using an offline
ST:STUDY_SUMMARY semi-preparative liquid chromatography. The resulting fractions were analyzed by
ST:STUDY_SUMMARY an orthogonal LC-MS/MS method, and the data were searched against commercial,
ST:STUDY_SUMMARY public and local spectral libraries. Multidimensional chromatography yielded
ST:STUDY_SUMMARY more than a 3-fold improvement in identified compounds compared to the typical
ST:STUDY_SUMMARY single-dimensional LC-MS/MS approach, and successfully identified several rare
ST:STUDY_SUMMARY and novel compounds including atypical conjugated bile acid species. Most
ST:STUDY_SUMMARY features identified by the new approach could be matched to features that were
ST:STUDY_SUMMARY detectable, but not identifiable, in the original single-dimensional data. An
ST:STUDY_SUMMARY evaluation of this approach in the context of patients with recurrent
ST:STUDY_SUMMARY Clostridioides difficile infection receiving fecal microbiota transplants is
ST:STUDY_SUMMARY also included. Overall, our approach represents a powerful strategy for deeper
ST:STUDY_SUMMARY annotation of the metabolome that can be implemented with common
ST:STUDY_SUMMARY commercially-available instrumentation, and should be applicable to any dataset
ST:STUDY_SUMMARY requiring deeper annotation of the metabolome.
ST:INSTITUTE University of Michigan
ST:DEPARTMENT Michigan Compound Identification Development Core
ST:LAST_NAME Anderson
ST:FIRST_NAME Brady
ST:ADDRESS 1000 Wall St, Ann Arbor, MI 48105
ST:EMAIL anderbra@umich.edu
ST:NUM_GROUPS 2
ST:TOTAL_SUBJECTS 8
ST:PUBLICATIONS Publication to come later
ST:PHONE 734-232-8177
#SUBJECT
SU:SUBJECT_TYPE Human
SU:SUBJECT_SPECIES Homo sapiens
SU:TAXONOMY_ID 9606
SU:AGE_OR_AGE_RANGE 61.1 +/- 15.2
SU:GENDER Male and female
SU:HUMAN_LIFESTYLE_FACTORS Unsuccessful antibiotic treatment for recurrent C.difficile infection
SU:HUMAN_MEDICATIONS Vancomycin, Metronidazole, Fidaxomicin, probiotic
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Pre_FMT_Pos Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Post_FMT_Pos Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Pos_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1130_CDiff_CSH_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 CSH_R3_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R3_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 CSH_R4_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R4_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 CSH_R7_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R7_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 CSH_R8_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R8_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 CSH_R9_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R9_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 CSH_R12_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R12_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 CSH_R13_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R13_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Pre_FMT_Neg Concentration:2x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 CSH_R14_Post_FMT_Neg Concentration:2x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_1201_CDiff_CSH_2x_5uL_20min_R14_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1201_CDiff_CSH_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_1130_CDiff_CSH_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A CSH_Blank_Neg_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0801_Neg_Blank_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Pre_FMT_Pos Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_1_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Post_FMT_Pos Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_2_Pos_MS1.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Pos_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Pos_MS1_03.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R3 HILIC_R3_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R3_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R4 HILIC_R4_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R4_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R7 HILIC_R7_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R7_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R8 HILIC_R8_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R8_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R9 HILIC_R9_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R9_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R12 HILIC_R12_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R12_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_1_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R13 HILIC_R13_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R13_2_Neg_MS1.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Pre_FMT_Neg Concentration:0.5x | FMT:Pre | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_1_Neg_MS1_Redo.mzML
SUBJECT_SAMPLE_FACTORS R14 HILIC_R14_Post_FMT_Neg Concentration:0.5x | FMT:Post | Sample type:Fecal matter RAW_FILE_NAME=2022_0513_CDiff_HILIC_05x_5uL_20min_R14_2_Neg_MS1_Redo.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_01 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_01.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_02 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_02.mzML
SUBJECT_SAMPLE_FACTORS N/A HILIC_Blank_Neg_03 Concentration:N/A | FMT:N/A | Sample type:Blank RAW_FILE_NAME=2022_0513_CDiff_HILIC_Blank_Neg_MS1_04.mzML
#COLLECTION
CO:COLLECTION_SUMMARY All participants were enrolled under IRB #16-2283 at the University of North
CO:COLLECTION_SUMMARY Carolina Hospital. Fecal samples were collected pre-FMT and six months post-FMT
CO:COLLECTION_SUMMARY for eight patients with prior unsuccessful antibiotic treatment for C. diff.
CO:COLLECTION_SUMMARY infection. Fecal samples were aliquoted into Eppendorf tubes and stored at -80
CO:COLLECTION_SUMMARY ºC until extraction.
CO:SAMPLE_TYPE Feces
CO:COLLECTION_METHOD Colonic flush
CO:STORAGE_CONDITIONS -80℃
#TREATMENT
TR:TREATMENT_SUMMARY Fecal samples were collected pre-FMT and six months post-FMT for eight patients
TR:TREATMENT_SUMMARY with prior unsuccessful antibiotic treatment for C. diff. infection.
TR:TREATMENT_SUMMARY Participants had received previous therapies including metronidazole, vancomycin
TR:TREATMENT_SUMMARY short course, vancomycin taper, fidaxomicin, or a probiotic prior to FMT.
TR:TREATMENT Fecal microbiota transplant (FMT)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Fecal samples were weighed into pre-tared 2 mL Precellys (Bertin Corp.)
SP:SAMPLEPREP_SUMMARY compatible vials, and one 2.8 mm stainless steel bead was added to aid
SP:SAMPLEPREP_SUMMARY homogenization. Fecal matter was homogenized using a Precellys Evolution by two
SP:SAMPLEPREP_SUMMARY 20 s cycles separated by a 30 s break. Extraction solvent was used at a ratio of
SP:SAMPLEPREP_SUMMARY 1 mL per 5 g feces and was comprised of 1:1:1 methanol:acetonitrile:acetone
SP:SAMPLEPREP_SUMMARY containing 10 uM of D3-creatine, D10-isoleucine, D2-biotin, D5-tryptophan,
SP:SAMPLEPREP_SUMMARY D3-caffeine, D3-octanoylcarnitine, D3-palmitoylcarnitine, D4-deoxycholic acid,
SP:SAMPLEPREP_SUMMARY D4-cholic acid, and D7-arginine as internal standards. Following extraction,
SP:SAMPLEPREP_SUMMARY samples were centrifuged for 10 min at 17,000 rpm. 100 uL aliquots of
SP:SAMPLEPREP_SUMMARY supernatant were transferred to Eppendorf vials, dried under a gentle stream of
SP:SAMPLEPREP_SUMMARY nitrogen, and stored at -80 ºC. On the day of analysis, the dried extracts were
SP:SAMPLEPREP_SUMMARY reconstituted in 85:15 acetonitrile:water for HILIC analysis or 9:1
SP:SAMPLEPREP_SUMMARY water:methanol for RPLC analysis with volumes as described below. Pooled samples
SP:SAMPLEPREP_SUMMARY were prepared by combining equal volumes of reconstituted fecal matter extracts
SP:SAMPLEPREP_SUMMARY from all subjects.
SP:PROCESSING_STORAGE_CONDITIONS On ice
SP:EXTRACTION_METHOD 1 g feces / 5 mL of 1:1:1 methanol:acetonitirle:acetone
SP:EXTRACT_STORAGE 4℃
SP:SAMPLE_RESUSPENSION 9:1 Water:Methanol for Reversed phase - CSH; 85:15 acetonitrile:water for HILIC
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY Individual subject samples, fractionated and unfractionated pooled samples, and
CH:CHROMATOGRAPHY_SUMMARY analytical standards were analyzed by HILIC (Waters BEH Amide, 2.1 x 100 mm, 1.7
CH:CHROMATOGRAPHY_SUMMARY um) and RPLC at high pH (Waters Charged-Surface Hybrid [CSH] C18, 2.1 x 100 mm,
CH:CHROMATOGRAPHY_SUMMARY 1.7 um) in both positive and negative ion modes on a Thermo Vanquish Horizon LC
CH:CHROMATOGRAPHY_SUMMARY coupled to an Orbitrap ID-X mass spectrometer. For CSH separations, mobile phase
CH:CHROMATOGRAPHY_SUMMARY A consisted of water with 10 mM ammonium acetate plus 0.025% ammonium hydroxide
CH:CHROMATOGRAPHY_SUMMARY (v/v) and mobile phase B was methanol with the same additives. CSH separations
CH:CHROMATOGRAPHY_SUMMARY utilized the following gradient: 0 min 0% B, 0-5 min 60% B; 5-13 min 99% B;
CH:CHROMATOGRAPHY_SUMMARY 13-17 min 99% B; 17-17.1 min 0% B; 17-20 min 0% B.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC CSH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A 100% water; 10 mM ammonium acetate; 0.025% ammonium hydroxide (v/v)
CH:SOLVENT_B 100% methanol; 10 mM ammonium acetate; 0.025% ammonium hydroxide (v/v)
CH:FLOW_GRADIENT 0 min 0% B, 0-5 min 60% B; 5-13 min 99% B; 13-17 min 99% B; 17-17.1 min 0% B;
CH:FLOW_GRADIENT 17-20 min 0% B
CH:FLOW_RATE 0.45 mL/min
CH:COLUMN_TEMPERATURE 55
CH:WASHING_BUFFER 85:15 acetonitrile:water
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:DETECTOR_TYPE Orbitrap
AN:DATA_FORMAT .RAW
#MS
MS:INSTRUMENT_NAME Thermo Orbitrap ID-X tribrid
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS Mass spectrometer settings were as follows: sheath gas, 40; aux gas, 10; sweep
MS:MS_COMMENTS gas, 1; ion transfer tube temp, 325 ºC; vaporizer temp, 300 ºC; orbitrap
MS:MS_COMMENTS resolution. 120000; scan range, 70-800 m/z; RF lens, 45%; normalized AGC target,
MS:MS_COMMENTS 25%; maximum injection time, auto; microscans, 1; data type, profile; internal
MS:MS_COMMENTS mass calibration, EASY-ICTM. Positive ion spray voltage was set to 3200 V.
MS:MS_COMMENTS Instrument settings for MS1 and MS/MS methods were identical, except orbitrap
MS:MS_COMMENTS resolution was decreased to maximize MS/MS spectra collection. The
MS:MS_COMMENTS data-dependent MS/MS methods utilized the following settings: full scan orbitrap
MS:MS_COMMENTS resolution, 60000; intensity threshold, 1.0x104; dynamic exclusion properties;
MS:MS_COMMENTS exclusion duration 3 seconds (exclude after 1 time with +/- 5 ppm); isolation
MS:MS_COMMENTS mode, quadrupole; isolation window, 1.2 m/z; activation type, HCD; collision
MS:MS_COMMENTS energy mode, assisted; collision energies, 20, 40, and 80%; detector type,
MS:MS_COMMENTS orbitrap; orbitrap resolution, 30000; normalized AGC target, 20%; maximum
MS:MS_COMMENTS injection time, 54 ms; microscans, 1; data type, centroid; cycle time, 1.2 s.
MS:CAPILLARY_TEMPERATURE 325
MS:COLLISION_ENERGY 20, 40, 80
MS:COLLISION_GAS N2
MS:DRY_GAS_FLOW Sheath: 40, Aux: 10, Sweep: 1
MS:FRAGMENTATION_METHOD Assisted
MS:ION_SOURCE_TEMPERATURE 300
MS:ION_SPRAY_VOLTAGE +3200
MS:IONIZATION Positive
MS:MASS_ACCURACY 120,000
MS:AUTOMATIC_GAIN_CONTROL 45%
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Peak area
MS_METABOLITE_DATA_START
Samples CSH_R3_Pre_FMT_Pos CSH_R3_Post_FMT_Pos CSH_R4_Pre_FMT_Pos CSH_R4_Post_FMT_Pos CSH_R7_Pre_FMT_Pos CSH_R7_Post_FMT_Pos CSH_R8_Pre_FMT_Pos CSH_R8_Post_FMT_Pos CSH_R9_Pre_FMT_Pos CSH_R9_Post_FMT_Pos CSH_R12_Pre_FMT_Pos CSH_R12_Post_FMT_Pos CSH_R13_Pre_FMT_Pos CSH_R13_Post_FMT_Pos CSH_R14_Pre_FMT_Pos CSH_R14_Post_FMT_Pos CSH_Blank_Pos_01 CSH_Blank_Pos_02 CSH_Blank_Pos_03
Factors Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:2x | FMT:Pre | Sample type:Fecal matter Concentration:2x | FMT:Post | Sample type:Fecal matter Concentration:N/A | FMT:N/A | Sample type:Blank Concentration:N/A | FMT:N/A | Sample type:Blank Concentration:N/A | FMT:N/A | Sample type:Blank
ORNITHINE 1742475 10723025 11944738 237159 7057908 59285 8183604 430501 9272394 1689068 22991 399859 2148180 666937 14165505 2325602 12911 18247 17397
RIBOFLAVIN 163363 12759994 1630596 21957996544 10541333 1145062 691469 2436171 2417777 123190 659311 30544732 253042 11873291 12324 5607246 13460 14982 12324
N-METHYLTYRAMINE 2298040 2346291 624954 2345430 1145965 96908432 5500400 5419632 2517038 282885952 1265415 1307907 1152300 1881572 3063314 1904408 1044930 671853 1437354
DL-THREONINE 26460092 23018496 5198646 71635848 183441456 118759848 30802340 33281970 21328322 44859304 16680800 86863936 117792464 207448720 47978520 58463916 2727975 272921 414698
SUCRALOSE 7126 7126 36030 7126 1350164 5419947 1259671 438110304 949211 7126 1222488064 1278305 42473 7126 2351228160 1416687 26327 329402 378158
AZELAIC ACID 292027 1644449 1232843 1925369 2301253 4727495 1490541 2925617 2403733 2556238 971386 3853768 482338 1461765 70830 1254300 323451 396197 228995
CHOLIC ACID 12418322432 12607047680 1079504256 632779520 29642700800 59919896 5939411456 44307104 19698849792 16906690560 2377628160 4435520000 36406308864 24533161984 22307840000 528121312 394511 333155 9252.5
2-[[(4R)-4-[(3R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ETHANESULFONIC ACID 129024728 1370 18797344 1292121 28949550 361526 751526656 127719464 7316197 1370 721932 1370 25184796 1574738 673231 251381 8209 9201.8 1370
FRUCTOSE 434564064 179929632 2860568 6114708 24126924 6731041 51742608 8511265 17615242 11540532 56308524 3186213 32885596 6122485 60529344 12398323 1120303 3058559 108423
N-ACETYLCARNOSINE 22367268 16018880 7997401 13616460 526024736 78451736 18859200 68454928 6110407 15085342 32191866 45626672 13359135 61485628 143583232 7098065 154138 117026 4870292
6-HYDROXYNICOTINIC ACID 5017901 3749588 59421124 123371960 6429766 27784546 25522928 61560412 26819282 55458524 5025802 17317646 11551927 14691321 8690815 77515904 394760 50782 158039
BILIRUBIN 959229568 1287832064 8616782 5151757 35873800 2458026 70231728 15863451 215718944 19483904 416673376 355186304 216081392 43611868 140973792 6139533 113367 31532 9252.5
N-ACETYLPHENYLALANINE 1929206 7214465 2975900 14349353 82862664 22578948 40549528 56262420 49124452 52494320 5641760 17462978 106325712 62862276 141803376 19808806 233700 169349 55327
MYO-INOSITOL 434564064 24376360 732717 2491937 3761944 1820248 2467507 4103059 1847040 2759335 2975976 442913 32885596 634525 7330157 5057389 915920 2653362 316595
(2R)-2-AMINOBUTANEDIOIC ACID 9042804 32036186 2158661 11628216 6245510 55543164 6533192 5522873 9780695 13756298 4112570 60460940 39279172 55668184 6266725 26495076 101644 65141 373697
CARNOSINE 1008935 11004237 513903 13538 3767978 38630 3055420 317962 2091553 7480165 10073618 1001440 17292774 43408632 632877 1912076 11678 14630 9252.5
SEBACIC ACID 5638235 8990722 2978910 1047872 10607283 11137766 22149542 47768504 8098429 26021374 10497901 19228388 2348512 10899354 1299336 20956520 1567782 705858 65755
N(5)-ETHYL-L-GLUTAMINE 9396806 3220897 1876153 6261034 7192802 10880854 13163073 13575866 18411372 7446951 12186451 17570498 1124163200 5338868 12184221 7640388 11814.4 8469 9252.5
CREATININE 5058048 16245004 22675836 55681 409383872 1611760 495269728 130860640 128996840 294513280 74319872 3068571 191997120 109754960 212402320 73983 151206 203813 257708
ISOHYODEOXYCHOLIC ACID 2274834688 810871936 17754526 816715 1167946880 85527136 22755316 66733076 1438134 11460105 283772288 3750981120 46133496 281356256 23668372 2388467968 286772 243030 9252.5
GLY-LEU 48478660 14065487 5150471 39067656 11569558 111750112 12513007 35008124 24343736 82184912 7258026 91957704 35894372 39428504 11458724 61587412 218096 107418 136981
5-HYDROXYINDOLEACETIC ACID 2069060 2648461 867325 1017013 218307888 7180588 1918210 192401440 77381200 3346386 2671927 237383600 14458374 4282096 77105864 500822208 78643 117570 101623
TYRAMINE 53874884 25688426 1594424 3485629 457630208 7999323 18624166 43703412 266706224 55748036 4251739 11738173 277394080 15531934 2751009 34326904 107509 1512797 2250322
N-ACETYLTRYPTOPHAN 27365806 15107679 1716188 9918538 30736432 14356646 24823444 293693664 18219982 24431696 8231998 17374282 25469954 29416874 8814713 19950206 49707 13266 11872
SORBITOL 10050 10050 10050 278030 10050 10467 10050 10050 10050 10050 10050 10050 10050 10050 4201514 10050 11814.4 10050 9252.5
XANTHURENIC ACID 2385777 813280 9194639 8195842 4537942 1922750 4756455 2053380 6895390 6639853 5865419 5620238 641741 641741 3552087 4449577 11814.4 9201.8 9252.5
HYPOXANTHINE 512305952 172172096 9028013 425777536 20186846 1199210368 11624548 344132928 110649984 571145920 68645752 1877926656 92602552 171710928 19665174 1206576256 390117 717833 31490
METHIONINE 147685136 126844744 39774980 272801568 556184448 64330832 9988765 82447392 52850400 208997888 77332704 399792640 100197136 415534240 645814400 180951056 12703 19705 11098
3-METHYLADENINE 13157097 154505344 55007876 10402611 12357547 12139577 362926528 17158182 114214816 8336361 48435308 28243946 219519728 3633130 265146512 11651064 115496 181800 132601
GALACTOSAMINE 98764096 61368868 26916290 19119888 80715960 1645512 139837760 138334400 250483776 22823066 36192180 25481436 7692935 12143560 29770980 16494665 490212 718209 327024
ADENINE 8257955 50811276 23081388 136424576 20871416 37299636 71372768 20349574 14870270 66909324 44930304 93891256 2460699 249726544 758889 45888992 3080210 809518 649744
GLYCOURSODEOXYCHOLIC ACID 142600576 10701998 110746 270622 2957400 10006 480822784 1834694 10371443 10174439 251854832 4377466 210285600 773224 11427297 5655938 10537 10332 10006
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID 3905413120 2840988416 3200610304 474072800 1044607552 2715119872 1469895168 2713821184 774034816 2660109824 2193914880 1757075840 993488000 679833216 1490338432 1102854784 590046 66900 15476
2,6-DIAMMONIOPIMELATE 19647444 798392 798392 23901714 798392 2531875 798392 4034100 798392 798392 26960570 32504764 798392 20451252 798392 798392 3865389 9201.8 798392
(2S)-1-ACETYLPYRROLIDINE-2-CARBOXYLIC ACID 11076610 67976352 203107360 2057611 77303624 2899554 289434272 14847309 67809656 22604112 197308640 36386268 8526276 1920041 24099146 11136505 36011 110614 9252.5
3-INDOLEPROPIONIC ACID 2511617 646836 2852101 63795604 1139295 129967136 11700231 55237972 90581984 405709696 539343872 81041120 8572985 285296928 1680666 229706880 117736 152009 52722
TREHALOSE 3008177152 589166400 4119327 7172217 84132296 3158539 180632736 4241639 43409364 14814235 219688336 9942094 3614001 18782682 503829984 10913575 11814.4 9201.8 9252.5
ARABITOL 8760931 116999744 92359160 11664189 7115173 7063062 1150832 1021284 3728029 4491654 1368706 7985112 1376377 2008613 157187072 4180200 288746 131201 255297
HISTIDINE 6155951 6850994 3821812 40600400 16919768 78497208 2310447 68033968 14010463 21177298 644454 2229716 14050789 196394240 143324064 5333975 128929 69744 4868058
DILTIAZEM 45797232 9289556 2947766 1943819 6047567360 54610280448 120391576 74896944 268119600 40275060 14764724 7964956 5139515 1745378 3801378 2590717 1700397 148761 9252.5
3-ETHYL 5-METHYL 2-[(2-AMINOETHOXY)METHYL]-4-(2-CHLOROPHENYL)-6-METHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE 2769 2769 12881644 79582032 2611717 1762288 331056 2769 2769 48803 2769 2769 13194 2769 47357 4568 2769 9201.8 9927
PIPECOLIC ACID 366304992 118566992 18234866 1630328576 120582856 1419190016 104294016 951629248 331671040 24068714 27898722 1353443456 27396050 120108248 62108044 906793984 1694708 883625 7621447
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE 240037984 167024496 468968992 60874176 117385088 6561555 139954544 11173807 43026544 24612012 357007904 379332320 61559008 397040224 16892786 19158664 238172 147324 128016
ALPHA-N-PHENYLACETYLGLUTAMINE 1063303552 1341278 7869015 61306660 1402481536 1507328 1034332544 726062080 11848393 2510570 6351687 5085446 1387204224 4796381 5670718 2578097 21039 19963 90800
5-AMINOPENTANOIC ACID 109457720 472823744 88844592 67063316 2367528960 28803054 1718897024 63093128 1593361280 396955840 25007794 52874856 1982994816 188668752 688092160 17861288 3413140 2744556 2984201
PENCICLOVIR 5958837 1079541 17342486 40752364 7417816 11657148 2648202 47154812 4421270 45743364 8118708 600125 1119216 1458909 3846493 4549139 11814.4 9201.8 9252.5
UREIDOPROPIONIC ACID 4855053 139311024 34377220 1043955 8788563 1967335 13355462 3917167 57701648 9345951 168132000 12434804 9332104 1495733 27320470 16260507 239828 83399 159254
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID 127644504 161442640 35848200 332491552 713982016 326620896 31215434 125164672 87185248 336997088 86090472 380621984 95015024 520071712 1519464960 242767808 95382 249599 9252.5
LYSINE 34579680 8786340 3178776 13367125 17418134 18790726 20989310 3191121 9674293 36682560 4341948 22663504 38196452 118256512 59529964 43434900 148303 367884 40850
DAMP 7570278 29202342 2353353 3299572 798515 8642178 1712335 12610752 2575123 5602148 182349 2129058 76653 721868 1154276 7365618 11814.4 9201.8 9252.5
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID 12760470 9111231 6781756 15317964 23982284 73456992 29947474 21820780 18906742 36452024 103821016 44939600 53395632 42216156 16441079 38192508 175637 437032 101019
BENZAMIDE 40295 70798 3686255 755449 170025 40295 2218810 4819250 2842345 2619684 512827 607004 121863 40295 256719 40295 57602 40295 9252.5
DEOXYCHOLIC ACID 137431936 37440452 9797308 2252727552 374531872 988603008 111172256 208050544 1655118080 1246538880 670133568 12705795072 961420480 3667272192 2703487488 3175715328 11814.4 13510 9252.5
APIGENIN 2028674 10121595 634095104 2732602 112782392 271011 104971528 141737 216736016 8115491 711071936 118833344 8525689 185308816 2630601472 1507216 81560 15534 9252.5
2-AMINO-3-METHYLBUTANOIC ACID 436024576 425247872 83924104 939251776 4389496832 637867520 505980128 370216704 2337914880 1152199936 210062096 1909605504 4611722752 1246863360 4606038528 759227840 2395286 1038014 652134
TETRAHYDROCURCUMIN 10468 10468 29859996 1350907 8440753 10468 10468 10871 10468 10468 3536454 10468 10468 10468 466579 712338 10645 10468 9252.5
DIMETHYLBENZIMIDAZOLE 199915 199915 2032421 2692931 772208 549268 407690 239227 1191219 61544176 956860 273718 1664955 1452325 266497 1003358 5393908 2089241 1813606
QUINALDIC ACID 3685642 2619859 192716 5653341 59872620 57166608 18533884 14138745 22208462 3209540 27851010 29843328 2938741 5487997 20818160 47349548 240089 69900 194838
UROCANIC ACID 17273742 1949790 1341871 1184047 29265890 413851 2216150 1149936 11579225 17789992 506804 1933742 3519395 461123 26847332 1181854 9659 15601 9252.5
PYRIDOXINE 26586836 29574000 31588142 281464576 36214488 162070736 27091782 15111564 23213688 87996488 50049292 268005856 20729030 3855509 11667015 77005032 956860 1200856 161964
TRAUMATIC ACID 1289366 523253 57160 156553520 1322255 20192578 113659 4083068 428676 4751887 57160 12606341 57160 373551 585644 6043513 262679 547562 782593
TRYPTOPHANOL 3372586 22875560 774455 3731898 1170304 2313742 1024597 888493 1587288 1877907 49932744 9059145 815253 1497322 1224833 5184886 569634 207970 72806
(2R,3R,4R,5S)-6-(METHYLAMINO)HEXANE-1,2,3,4,5-PENTOL 332500864 89966312 1980665 652203 1437707 685127 332429 983042 71569 65163 1263809 241195 209922 96094 477245 306720 101066 69579 163787
DHA 9920432 13261462 88946584 20715402 29871602 883152 6997123 2057641 1181941 281783 13948022 3936091 42140720 682735 357945 229471 57404 664797 6195544
6-HYDROXY-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-HYDROXY-3-KETO-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)-3,7,12,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15,17-NONAENYL]-2,4,4-TRIMETHYL-CYCLOHEX-2-EN-1-ONE 995171 14778 53288728 4248063 6208698 5639390 3054800 90859 4076653 513991 1986654 58092 6187463 487575 9984226 307421 14778 18119 16360
N-ACETYLSEROTONIN 7330592 8969346 500049 63704044 1335369 50838524 3077064 17724620 3313600 13370615 1859935 20969834 100303472 3501793 1521885 6370627 183433 94856 57430
PIPERINE 51576484 5638075 526173280 996119424 44384148 183703232 295569760 504814944 1636211200 30200705024 1121987712 2360489216 27793072 779773312 300729792 4295443968 473974 357562 9252.5
ANSERINE 3578990 7062265 3311007 495667 5954552 48349056 3453890 143174640 4392856 3229881 135193616 1604458 28299686 73418616 2190362 7125487 10511 7180 14381
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOL 138679680 123066952 71139552 801466112 82576432 5822603 8040497 404029760 186646672 1049522560 57174412 95867416 418509 1027780 1053313 1588409 137817 298654 43362
PYRIDOXAMINE 26367502 80606368 4406403 61822188 12498378 13122813 18670530 112502512 84112400 18173740 17815556 387708768 17535886 11507449 17136608 30085842 930621 1324597 265413
GUANOSINE 170775536 87833256 38916516 191012896 1176787 217979648 1565601 149390160 57709288 445694912 9555930 130180640 4945182 29796240 5557718 193170912 434141 89081 891948
5-OXO-D-PROLINE 106631608 140359568 34855548 59936248 861049280 964601792 90029424 177081792 131904120 457256864 110781712 446868928 456092544 953465920 61495604 629298752 421056 152091 263698
ARGININE 5073601 6017326 79561488 16031337 7991813 8520546 4600582 1217321 73195136 307804064 4201199 13240024 19930324 30147732 21736196 82443352 1056996 975198 341072
ADENOSINE 9253483 123072952 3018872 15197055 3466910 94887960 48026356 25541330 4194801 140358272 3925751 84972616 17380664 134026216 33787512 122300472 15848660 5330413 7706692
DEOXYADENOSINE 28571438 29140998 5067940 2498731 867323 206138064 2332088 39073440 4729009 247746896 17397882 129167936 2035794 19431060 1897130 284007392 23582868 12868069 13529254
PYRROLIDIN-1-IUM-2-CARBOXYLATE 180335040 1960755328 1556452352 204922000 200643712 127236192 32637106 67855728 77037624 157429808 13767692 158517136 66401304 50971820 2686652672 167297712 4650840 2135244 1232905
N-ACETYLASPARTIC ACID 6488445 4566945 5009118 5915270 10747495 15678365 23260482 1919160 22712836 14895654 11736293 12408297 35371868 31502124 44089080 10623051 30934 113590 226043
N-[(2S,3R,4R,5R,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]ACETAMIDE 150171744 134482000 313239840 63719672 39810328 22195712 314120992 13996683 133611000 82877200 152686528 50898928 10515480 14436410 27192946 68227376 608188 1283678 30362
CARNITINE 122952176 224525808 80499704 349748032 167510352 157960720 78749552 163798176 91238952 46810888 57130196 129811520 199504416 30291650 89692816 23983048 1023964 893872 975310
QUINOLIN-4-OL 1345485 1741823 1003185 27782484 2203747 6663811 5006768 2665860 4029281 6843197 4313440 6004957 3008214 2263793 2456975 4073433 211491 243081 471274
NICOTINIC ACID 450817120 48365040 208896672 108613544 48209948 880152448 43766200 75816880 135430176 712966528 214381696 751866368 52187548 99050488 56966492 545032640 2237850 1727759 4170951
DIMETHYL[1-(10H-PHENOTHIAZIN-10-YL)PROPAN-2-YL]AMINE 9230 9230 9230 9230 9230 9230 9230 9230 9230 9230 9230 9230 9230 9230 100702008 519082176 11814.4 10434 9230
PILOCARPINE 2428448 991597 284482 3047661 3436933 2030181 5649227 6630710 1063630 2702908 4342042 78312880 4646422 7644920 2229042 26945930 119746 182552 110925
4-(2-AMINO-1-HYDROXYETHYL)PHENOL 24787448 29478454 6301789 61268476 127641184 61259400 5000442 22167442 13929076 56270724 14934015 64519328 16258658 89207768 274985280 42992572 171815 50662 91145
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID 177342192 260471952 36335508 243065968 102498952 323850976 76010336 105658624 155708000 414716416 249383936 365100800 278208864 621961728 112963096 199325936 137240 183754 9252.5
PARAXANTHINE 31287756 12997463 8659975 28071112 2453036 6092629 244255904 410969120 115518112 103319888 10367250 8133281 3833982 1071909 97046544 1244153 115087 1105557 144884
PYRIDOXAL 10642592 18498222 3297996 64026308 1661355 42078816 14233119 33986172 4991394 11844969 5802573 34051764 32048402 2895991 4339163 9760523 472620 253788 275174
GLYCOCHOLIC ACID 26373234 112270768 19683238 43609436 581396224 16444445 5237521408 11091224 435683328 17822844 33812752384 57220600 1347906432 16324995 10324086784 1805463 468216 66097 10587
CITRULLINE 177516000 295981376 9805604 146748096 83020880 232251312 35854804 109671536 52425824 33178962 46431004 200298912 796598016 36612888 51111996 96988616 337537 439765 436942
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 11302952 7797100 623119616 2688238336 499640 2003997 21102518 53922164 5487018 78504 1666920 640619 233412 2284145 857457 493193 11814.4 9201.8 9252.5
CHENODEOXYCHOLIC ACID 31274884 7544889 11196506 225761728 60351464 109424256 23501746 49400672 230186640 174184704 201934208 978814464 5803921 252376544 353119840 284104896 460519 189381 75482
(3S,4R,5R)-1,4,5,6-TETRAHYDROXY-3-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-ONE 365705056 1808180864 7550743 1543005 56857396 8957712 69617816 12154793 24778688 848141 201840752 1303513 7318303 501914 102608928 27666238 73559 122332 9252.5
PALMITELAIDIC ACID 1282993 645552 1226009 420627 1803422 34811864 1592379 510630 763436 1499123 1517826 395215 1123649 94567872 1170588 738660 438963 708233 1546703
AMINOCAPROIC ACID 36989628 24149900 19284190 28123642 57513920 229943808 112811272 63456364 26084628 229415024 135453664 497398720 25069690 22479284 15797495 33496950 3436875 808996 301064
GLY-VAL 67259688 290121408 4855146 12500487 286036896 25871376 41029148 5071595 54806504 231560528 80031888 18820902 606866112 538956544 90805648 76713464 14144 12162 12703
SN-GLYCERO-3-PHOSPHOCHOLINE 50643092 45162912 819270 426350 7709319 5612720 6778039 866073 4913672 7699913 7920414 9763001 14425155 12047032 3920832 27392414 832925 1101914 7522919
3-METHYL-HEXANEDIOIC ACID 11761144 5282943 4486303 8026010 8974931 24832536 292538944 118056768 10505707 8924103 8182633 12992284 3448964 4844150 5645378 6086164 2128571 1384396 101737
DODECANEDIOIC ACID 341110 300247 621176 425032416 5342752 20010884 725884 799879 7189985 2249195 680227 12308827 61073 500875 216244 4111164 334160 488909 185892
ISONICOTINIC ACID 450569568 48390096 208762208 108665344 5167372 879382720 43754496 2195972 135468160 712336896 213994592 751836224 34300864 3275958 56976872 544413696 3394829 1943065 860237
SUBERIC ACID 561013 1221607 582871 1748423 78018 6975631 117533 2036576 123219 2513831 427707 242881 761383 4315447 1921003 4475275 130044 643211 223106
GENISTEIN 2028674 10121595 37270884 3895359 303574720 2408541 6408714 6728046 359567808 8177695 711607552 118946920 2843482 5027695 2633131520 11386821 111851 71907 9252.5
INOSINE 4371293 4294466 7801356 15525234 3591445 160061088 8361165 2237801 9601167 17649818 12765668 39856352 6536500 3899580 3623822 14835176 3453 9201.8 13426
CYTIDINE 20777596 14064069 4657768 50548928 3033437 294241184 286640 44271516 4797881 178569392 6395436 247196464 5457676 3407153 91084 105027712 552480 416410 203093
COTININE 301597088 510384768 325392 2355588 1164968 377864 674636800 985213504 1853137 3069015 792956 6242855 720134 397654 67347016 328699776 383137 137155 88758
HOMOSERINE 9858313 13630264 4278707 16631805 34252408 5105763 2871520 3607006 3342340 15288444 5282113 22635646 4748418 21991748 34578704 9704945 2712904 687673 502678
RANITIDINE 1588551 337788 105627 114080 5624517 21007 30682382 518594 686070 2673560 222100 21007 178607920 2352415 627050 2251151 35035 21007 111700
3-ACETYLOXY-2-AZANIUMYL-PROPANOATE 100644416 140359568 34855548 212988368 861049280 964601792 249559808 177081792 131904120 457256864 110781712 446868928 456092544 953465920 61495604 629298752 1300403 1112325 898894
TAUROCHOLIC ACID 853683776 1055922 11459163 52641356 375971424 29204704 4715606016 3660601 100762672 14064455 7425792 651163 4111238144 12193633 3546521 1189120 13576 3164 10125
2,6-PYRIDINEDICARBOXYLIC ACID 239339 61527 76147880 97161472 3912111 2568258 3034478 5740840 256886752 261914880 138390 819056 504104 9048170 213211 200192 337593 208350 67615
PIMELIC ACID 11758097 5282875 4486720 8025445 8980869 24886632 292948384 118251288 10520777 8927049 8182227 12985833 3448964 4844150 4971937 6083833 2122710 1381811 101737
ESCITALOPRAM 8929 8929 8929 4745109 8929 8929 1543897344 1022147648 2469424 1225613 8929 8929 8929 8929 8929 8929 11814.4 8929 11935
METHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE 39597780 5528305 74209000 86669320 10790826 156404080 21048720 7666524 56239252 6496435 19169302 8243472 3808926 164518384 50017692 56154688 387671 312512 234715
TRIGONELLINE 28867376 33362064 119274000 16709168 116901240 5609867 4482674 12031390 2484013 19776392 4104226 19711802 5429214 12294273 26921314 23825914 760872 1259969 266491
2-(ACETYLAMMONIO)-4-METHYL-VALERATE 61362104 48014432 498917 3293571 58995360 22777480 5081884 41128756 2036950 3180071 8776161 95795728 12185594 102616624 22383572 84585072 1092478 1536284 404816
GLY-TYR 3067681 2520539 8226024 2389639 678448 6998608 56682416 112984048 11349315 10098529 433136 1427321 14283429 24467126 89424 5565207 75628 39393 15257
2-AMINO-6-UREIDO-HEXANOIC ACID 3268006400 2899744768 15267424 45448912 30663712 200011392 43306844 108173120 20176928 21996226 19333478 18739836 32912700 3749731 257307152 55616508 227530 74423 180534
TAURINE 377664864 3300428 34321160 3261907 585632640 1953018 114352056 15033180 531773472 117671176 17773744 13427923 170993168 145095152 2418358 6641420 11814.4 9201.8 9252.5
FAMOTIDINE 104912552 1697554432 1412983 282041 13597 13597 13597 13597 144838 13597 13597 13597 42851 49035 145243 13597 17434 9201.8 13597
N-ACETYLMETHIONINE 540853 537117 588665 74129 1027164 2116516 423183 6189033 634536 2886792 1047084 10391011 354392 111203 78351 175119 176705 50179 16812
(1R,2R,4AS,8AS)-1-[(3R)-3-HYDROXY-3-METHYLPENT-4-EN-1-YL]-2,5,5,8A-TETRAMETHYLDECAHYDRONAPHTHALEN-2-OL LABD-14-ENE-8,13-DIOL 358739 2780833 571103 275526 52309340 1187900 241869168 9341 59766636 897557 546467776 1664002 12467405 641524 18792096 329645 13506 9201.8 9341
BIOTIN 16934630 960754 180035280 1266964992 30362066 423875136 158617680 68180512 8940746 2124098 5591247 38462452 56384660 21664308 3335560 8244629 17506 16207 6488
(3S)-4-AMMONIO-3-HYDROXY-BUTYRATE 22484474 30153258 5213937 71578544 184608304 118924872 30665846 17778542 13591744 45499456 13050135 87855520 118206736 208496128 48306844 58690800 2728515 714419 9252.5
ACETIC ACID [(2R)-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)CHROMAN-6-YL] ESTER 7441638 3383765 1310205568 3090821888 310816064 4826613248 1400845056 216907088 559881664 169861600 5595036 41054856 331360288 542619392 5436343 3534569 1158666 89378 70678
S-ALLYLCYSTEINE 195843104 975972 445109792 5023091 4765397504 2403223 1349676416 3491100 938425024 2190610176 429926400 3700899 790165504 931308608 931874112 3281378 687970 68118 18232
LUMICHROME 1766675 6360143 31476436 102402960 1825289 124587736 790504 164628848 6127147 4989636 5158192 56753108 23175256 25214034 2315588 35834836 1368414 534328 758033
2-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTYL]ACETIC ACID 1121824 1510322 532338 5499826 4600719 19040774 1824263 4186481 1872857 7221757 8419727 111368424 6283658 14745317 2560317 2894504 1433605 750075 561012
DAIDZEIN 179790 2101272 13650965 60803556 338233856 39631520 163826 5933837 420863872 134050696 1045808128 80381056 3014192 9065300 4914387968 13241400 21873 11503 4698
DIPHENHYDRAMINE 3289473536 3650845696 3730900 1507129 1161186 92518 92518 359937 3222786 826930 92518 92518 92518 92518 291575 92518 92518 115333 9252.5
(4R,4AS,7AR,12BS)-3-METHYL-1,2,4,5,6,7,7A,13-OCTAHYDRO-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-4A,7,9-TRIOL 325931 876568 180411 365910 883125 984415 2406931 9557275 1753400 8600585 1013517 46706436 1684353 246410 13962850 628344832 76653 32032 12137
DIAZEPAM 1256870 129302 2008905 193348 242104 6329852 1048681 619934 1443938 48886592 14516689 170055 1376967 18147606 67830336 451442 14273 9569 9078
2-(2-KETO-1,3-BENZOTHIAZOL-3-YL)-N-PHENYL-ACETAMIDE 9663 9663 9663 9663 75536112 115965776 9663 9663 9663 9663 243336 9663 9663 9663 9663 9663 11814.4 9663 9252.5
3,7-DIMETHYLOCT-6-ENE-1,2,3-TRIOL 5229221 2222082 1690324 1985846 1386813 1628881 809444 15221498 990062 1104360 4657088 2277691 9662400 222294 254925280 3872969 264081 213535 1054309
QUINIC ACID 11951565 7708887 2237981 12329926 8832969 24209552 27079898 31389392 25184066 20571928 9632558 44600708 4398308 3885641 12626268 7059954 3614081 1560365 812781
3-(2,3-DIKETOINDOLIN-1-YL)PROPIONIC ACID 35176348 20032606 660998 977873 2891509 179763344 5471555 6695327 2255551 12260266 904337 5036290 1100487 3370203 1121653 5322255 48020 18211 9252.5
(4AS,7AS)-6-METHYL-1,2,3,4,4A,5,7,7A-OCTAHYDROPYRROLO[3,4-B]PYRIDINE 4947293 1934062 115403 963353 867245 1591067 3064228 6442480 2553273 3426993 2824198 451638 295307 984818 2623715 3371112 343933 310582 233635
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACID 991148 168151 815239 9225644 4762051 6352244 2287214 2088198 4242289 2600124 2123631 4498799 9065122 1907759 9840987 1347496 424528 107577 201033
OXAZEPAM 333800 11661 11661 11661 109615 113205 455986 109381 97232 11661 116211 74844 172078 51424 419527808 7062413 18507 11661 9252.5
2-[(5-METHYL-2-THIENYL)METHYLAMINO]BUTAN-1-OL 16696499 12785842 32888 10931 10931 10931 103381 112031 10931 10931 10931 88353 30912 41999 10931 10931 12585 30583 10931
(5Z,8Z,11Z)-EICOSA-5,8,11-TRIENOIC ACID METHYL ESTER 3571012 1371898 6776545280 16934539264 16928646 5259494912 6026527232 2937330 25986394112 186424992 3284559 3125784 2601288 4918397 1442315 3733365 758860 182070 61342
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE 5546386 802944 200803 1419933 164037 244453344 292084 1258994 216220096 256014 897736 361008 1607476 260849 552306 723076 212711 260602 99894
(3BETA,6ALPHA,12BETA)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL 2-O-(ALPHA-L-RHAMNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE 334177888 116110856 128324072 115193528 666359488 5053285376 244268464 36671816 175147616 1718402304 1876012544 41619357696 1338266240 13426358272 3676177152 47257072 643957 164139 9252.5
(2R)-1-(2-HYDROXYETHYL)-2,5,5,8A-TETRAMETHYL-DECALIN-2-OL 22484688 5415007 170420752 515108000 170997104 204377152 89702480 43932648 82237568 24900586 20451466 42359844 72721472 89034528 202244784 45934808 285936 173490 9252.5
HESPERETIN 2480690 144792 1755212 805675 233247 679059 602710 140911 119509392 17980022 1344150 28491 263614 9781178 1789794 90817 327340 28491 9252.5
LYS-PRO 17400782 24808742 11655579 2887704 40901620 98441056 210198 5115794 12838041 148236800 32557072 16692672 191424640 145513632 27878694 104318632 13239 9201.8 9252.5
GLYCYL-L-TRYPTOPHAN 6017000 596021 3541002 127576 907731 1443392 49045384 2328927 1316303 4939980 11664202 7212387 11416507 17467782 2300700 5367539 5084 9201.8 9252.5
METHYL (2S)-2-[[(2S)-2-AZANYL-4-METHYL-PENTANOYL]AMINO]-4-METHYL-PENTANOATE 137174 635536 59485 206063 14408 4931669 2671973 2204757 550756 14562538 388583 393763 160889 3883474 51193 2480339 14408 255490 352854
ETHYL ARGINATE 106335760 13591127 17817936 1061669 70684776 5629349 30045720 52685804 95282192 27317018 25377948 42750764 29972156 59837956 45779892 222010928 52925 60817 3874
NORDAZEPAM 6175 6175 433242 315662 276931 935376 122589 6175 608875 6175 49553 6175 6175 556004 513568768 17073236 8079 6175 9252.5
3-METHYLCYCLOPENTADECAN-1-ONE 2776245 1962347 808324 2128180 2878067 13202840 1726752 3985394 10050874 799165 2756125 6055971 4886832 2488632 3662852 317612 479777 578902 177425
[(6E,10Z)-10-(ACETYLOXYMETHYL)-6-FORMYL-3-METHYLIDENE-2-OXO-3A,4,5,8,9,11A-HEXAHYDROCYCLODECA[B]FURAN-4-YL] 2-METHYLBUTANOATE 817934 1018263 84455 56877 4402936 183184 3134641 71684 2468475 2180554 70899656 1111370 14043970 4819894 14247587 137528 4384 11019 9252.5
(2R)-2-[[(2S)-2-AMMONIOPROPANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPIONATE 19247682 51384756 106711 817406 16301133 317558 1728734 2410187 1576973 9926492 1607445 1854990 112766 61855 51673708 6875842 11814.4 9201.8 9252.5
CYTISINE 5520902 2355565 221647 4477050 2419844 13210761 3168888 10591927 3269135 8455578 4841553 4758715 8093082 1056708 1104056 3361796 129096 11224 21215
2-METHYLOL-6-[(3,4,14-TRIHYDROXY-5,5,14-TRIMETHYL-9-METHYLENE-6-TETRACYCLO[11.2.1.01,10.04,8]HEXADECANYL)OXY]TETRAHYDROPYRAN-3,4,5-TRIOL 1196621 4954190 605978 37192084 1225713 12802314 427511 1480850 80477248 9866509 5764053 1403783 197344 1400988 1421618 8134704 481729 212333 327791
TETRAHYDROCORTISOL 772493 25907620 690391 142971 75845464 736941 86057288 1033627 101322744 79252160 132509816 145085 72751128 6626 27615338 92095 8091 9201.8 10388
L-TYROSYL-L-LYSINE 1037636 2669436 64238 1114863 2194404 8710304 4028555 12622819 513256 1695858 143799584 12706176 1302872 1156180 159461 1490163 123735 15045 9252.5
INDOLINE-4-CARBOXYLIC ACID METHYL ESTER 118021232 64643916 11702599 349410304 20746272 537175616 8424815 71699128 26527534 72323608 424886304 143548144 10817433 64621404 9581184 212248000 20294832 4405751 665485
TRYPTAMINE 22712592 19229714 245443 1905620 15685912 1655688 27094574 6717295 7920664 8484973 2642064 47906732 3695005 2406345 2880079 88130680 52190 24528 13763
6-METHYLSULFINYLHEXANENITRILE 3454455 3245080 5167951 2294544 9906957 25589956 4798640 8450756 3934338 15764811 1237812 4901122 5572770 2754818 8302628 10123937 1686381 531034 356053
2-[(1E,5E,9E)-8,11-DIHYDROXY-1,5,9-TRIMETHYL-UNDECA-1,5,9-TRIENYL]-5-METHYL-2,3-DIHYDROPYRAN-6-ONE 1300861 407393 3487247 22974704 1824695 5002620 2161112 407393 1300712 632654 2447019 454144 8822547 6011809 5987294 1679263 2601905 1246103 1491573
5-ISOCHROMAN-1-YL-3H-1,3,4-OXADIAZOLE-2-THIONE 9938571 179974 557608 782995 12127661 19054160 21649670 23227668 3707479 1136787 10051570 15539059 1421841 58800896 1780938 11321883 79185 15881 50887
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)CHROMAN-4-ONE 11542 11542 1576597 2080530 86589 11542 879431 232372 117784248 15097820 87880 11542 11542 11542 2260826 120742 11814.4 9201.8 11542
2-(1-ISOPROPYLINDOL-3-YL)ETHYLAMINE 6917059 1169641 433194 100318 513483 23824092 3680335 995005 16959104 1514174 7393792 4641740 2227649 1187762 4433620 1939881 149840 9201.8 107585
5-PHENYLOXAZOLIDIN-2-ONE 3455003 1737326 6463172 859390 1430623 727714 186937984 348354400 48854372 17057936 6546751 2098397 2392291 853775 3295100 2664031 11814.4 9201.8 9252.5
2,3-DIHYDROXYPROPYL DODECANOATE 201095 78174888 33628408 16841798 384120 1310817 1264646 466928 28130714 12821725 2719448 15696776 2207426 104962 3485776 996476 911478 532822 275071
GLN LEU 14205892 4726793 7239650 62407120 5213345 95821304 5064008 25194424 18300788 147047360 31651558 21539246 35666192 157274112 3282762 35303096 11814.4 22429 4662
(5,7-DIMETHYL-4H-IMIDAZO[4,5-B]PYRIDIN-2-YL)AMINE 15663063 7238776 9018942 4486141 33823024 28944506 9224131 2237556 19134296 45483928 12497832 1978674 15264619 5039431 3785240 8071594 11814.4 9201.8 9252.5
N-[2-(4-HYDROXYPHENYL)ETHYL]ACETAMIDE 53839684 25697930 658609 1566861 457254208 8000875 18647964 67926368 266450160 55673272 4251739 11738173 277824352 15531934 1823251 34339128 109340 1509338 2250322
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID ETHYL ESTER 90199224 1457534 261112 7701628 115604 32628728 1839904 290361 258636 22677870 1493910 88706 479755 284942 1012697 301908 10431 8923 9537
L-TYROSYL-L-LEUCINE 25737200 10643086 5923356 11154496 1955150 29175040 14662766 116492736 48719112 132120800 9219419 7191528 53998672 160314272 11596922 3569168 77455 9201.8 45126
METHYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE 86316096 277728 48591 469997 2531824 221411 144749 1134154 200484 11090760 14258234 8868961 70793 824857 203265 1051306 25549 6264 12323
DETHIOBIOTIN 225219520 109099024 6553187 38730080 130152912 380841248 85630576 149287232 208466736 2215499520 248500832 114803880 223505424 419620544 133965072 225948704 620011 430197 164559
(1R,4S,5S,6S)-4-AMINO-2,2-DIOXO-2$L^{6}-THIABICYCLO[3.1.0]HEXANE-4,6-DICARBOXYLIC ACID 8829412 15763769 3516337 9623043 1999054 2952582 10938805 19843460 11992369 840793 8616499 7182023 9337419 8029564 13543618 26605258 83463 123630 9252.5
L-PROLYL-L-VALINE 517134528 382023808 49998212 141072000 312913536 72106264 129130136 136886768 143109840 102773560 489667648 163838976 1413068160 23389116 667864320 62380356 1570149 394106 164559
3-(4-HYDROXYPHENYL)-2-(METHYLAMMONIO)PROPIONATE 29380950 2338946 6390167 744309568 13915301 77819784 4571378 18640192 4827878 32615978 14435863 28131426 4402461 3392963 4163554 3424226 428977 103722 9252.5
1-METHYLNIPECOTIC ACID 22327130 80071104 66648432 606384128 53100112 89156296 53957676 264403984 22534052 1135783296 42031420 271925376 37545756 492765536 21928696 82883616 3605373 1295293 642940
BOC-HIS-OH 7229447 5306232 36509576 5629861 40520532 21303504 281739200 129148568 30349284 5637100 47512228 12024203 6277824 7063499 7479799 2883234 581630 291813 12710
(1AR,4R,4AR,7R,7AS,7BS)-1,1,4,7-TETRAMETHYL-2,3,4A,5,6,7,7A,7B-OCTAHYDRO-1AH-CYCLOPROP[E]AZULEN-4-OL 8155011 140851 1455053 108707880 1220946 1013140672 7778579 140851 19140748 3986079 2479941 33579756 6049085 11460167 27913280 2206560 507411 527299 581460
PREGABALIN 2620978 212400 82811264 646574976 3123283 3555388 7070442 32605486 2119640 4268993 11493332 26735734 1243083 4060609 2292194 5431211 170541 313300 624994
(2E,4E,10E)-11-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)UNDECA-2,4,10-TRIEN-1-ONE 1769703 147582 219509 361876 105084 2472185 5742375 8191443 5535098 41648552 2821306 6521870 321161 1308738 2619359 2600514 7544 8586 7371
TERT-BUTYL(M-ANISYL)AMINE 351201 4680763 1267480 5431184 9182506 3798321 1410355 3826250 4341904 4005631 12335266 2661199 4125601 5010694 4319909 11333600 963325 1832978 3991497
L-ISOLEUCYL-L-PROLINE 335377856 2143236608 155683184 2048864512 1473875712 4209972992 847756864 1734409216 2070261504 4817718784 4348141056 4298630656 2607565056 3348472064 1614218624 3589386752 295715 392148 785665
NONADECA-10Z-ENOIC ACID 250513 88052 51152124 370365120 598159 221994592 192494416 644053 517429568 7389235 642208 938601 480902 37849 135375 124154 94148 25502 9252.5
(2E,4E)-N-ISOBUTYL-2,4-DODECADIENAMIDE 2116711 43376 612041 1884748 532844 4625494 10209947 11678410 14769872 373866176 5020087 15361493 1021122 5711518 3840733 9679556 689980 88412 100659
CER 18:1;2O/18:2 6015408 644526 3543833 377219 9223967 1420421248 3244789 41974468 4505343 2702250 7689547 4423117 155500128 689756 2250182 1373934 20068 15209 19617
L-ISOLEUCYL-L-ISOLEUCINE 122701416 24154056 18470416 344020000 177081920 382435424 124400736 198866768 370321504 2608061696 562080576 353241568 241986496 1636498944 124982304 809495552 942458 535010 603708
(13Z)-OCTADEC-13-ENOIC ACID 7711901 3605292 40872148 34561428 7469956 52119896 17895232 65986540 23302360 11021330 7321155 6507584 32120948 24550090 18566258 43750524 134665 849778 72008
THR GLU 9378462 9191731 1011647 6331049 11996470 29337346 10789601 7247320 6314001 31415072 12302915 25968048 41406872 112870536 5896765 34793724 1814 3104 1536
3-HYDROXYQUINUCLIDINE-3-CARBONITRILE 12556578 7158872 1350588 12166347 12330036 5093723 2628984 7720332 1391802 2265281 4233431 23936512 6152818 3137053 66051556 158560112 11814.4 1863332 110945
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,5-DIHYDROXY-4-[(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID 10202348 2355561 73198 2992889 3581068 548294 13009866 2883648 18057820 1450811 2519116 181629728 659082 717315 3517357 907977 13071 9201.8 9252.5
TRIACANTHINE 3736023 7181397 1932414 1342386 6683172 2006568 10640441 2028496 23075536 36393040 39683732 914030 291776 1356028 733849 2169179 1189666 365985 378232
(2S)-3-(1H-IMIDAZOL-5-YL)-2-[[(2S)-PROLYL]AMINO]PROPIONIC ACID 71757312 42521964 32197114 2091746 240788784 83647040 461485472 374063840 137071088 183626336 213273024 9026561 104707520 104287720 209349024 74155376 267659 237646 28071
2-(DIETHYLAMINO)ETHAN-1-OL 24676916 143151472 6700393 9080097 45368032 37689088 14920970 74976912 12152108 20352646 37356064 22738902 221267648 40435792 28552286 31626514 10352004 7655438 9520294
2-OXO-2-[PHENYL(PROPAN-2-YL)AMINO]ETHANESULFONIC ACID 3880184 16396733 1490307 5646412 2845121 21930940 2093631 13210347 16257398 3106557 2122118 4269564 3736303 232775 10216573 6306615 166325 166550 169407
2-(HYDROXYMETHYL)-2-(METHOXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE 6730831 10145350 237801 3319414 4852811 12726136 9925370 3076225 1993591 4499423 2022333 15252029 2239142 1265610 544063 6762144 646601 392887 389684
7-[(1S,2S)-2-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-5-OXOCYCLOPENT-3-EN-1-YL]HEPTANOIC ACID 6965983 17489830 26805 1145942 3807420 10588369 260194736 7872841 1282382 7712151 4809249 3255862 38598868 11985935 967379 1696194 14020 9201.8 7036
PHOSPHORIC ACID TRIS(1-BUTOXYETHYL) ESTER 398864 616099 990121 2510483 1828889 2030420 736037 963929 5033131 1849473 5059009 851389 1770464 4322011 3418318 777443 946778 470789 245648
4-[2-AZANYL-1-(1-OXIDANYLCYCLOHEXYL)ETHYL]PHENOL 392435 1480412 11347 11347 11347 11347 11347 2090218 11347 1456288 11347 11347 11347 97109 77906 53871 14462 9201.8 9252.5
BENZOIC ACID (9B-HYDROXY-3-KETO-6,9A-DIMETHYL-6-METHYLOL-1,5,5A,7,8,9-HEXAHYDROBENZ[E]ISOBENZOFURAN-5-YL) ESTER 4755450 198361 99491 130359 176715792 6190347776 31112850 507183 2014907 3200034 3998104 306559 26971876 8484 583964 60988 21333 9201.8 8484
CIS-GONDOIC ACID 7838777 18796060 5636232 12980053 18252724 59136932 60821648 2040099 6345390 3614929 11098685 4904509 29496252 40888600 7194926 8511252 580444 39421 803701
3-HYDROXY-L-PROLINE 40049196 200866544 212349776 11370450 141435008 10196152 154325008 15993386 173142288 40568712 3814420 13505261 49073936 18151418 263173808 41922580 819732 874655 282259
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,5R)-5-HYDROXY-6-METHYLHEPTAN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL 9537176 7487817 9361287 7214430 6445826 11131236 2097647 3345672 6866597 856258 89103888 49468700 2094977 730733 24584878 4297907 211800 328075 329099
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE 21291382 16521943 1630475776 2860960256 6447248 41755904 77184224 18872074 2917318 22657656 6679499 249282400 24736 685751 890395 24802068 821615 838146 24736
1-[(2R,4S,5R)-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDINE-2,4-QUINONE 25221898 10995751 3301604 81914960 579521 164249296 414136 150696304 11174745 105645096 5742615 128175448 7441059 2357588 5632803 188814656 247298 164121 303504
THR VAL LEU 11789827 1924277 1084643 53488948 4226298 45536772 1195269 26263016 7198095 58133848 16062022 37483588 16428560 42183348 1225517 53679040 11841 9201.8 9252.5
(1AR,3AS,4S,7R,7AS,7BR)-1,1,3A,7-TETRAMETHYLDECAHYDRO-1H-CYCLOPROPA[A]NAPHTHALEN-4-OL 218093 218093 218093 1078790 218093 218093 218093 1774154 933958 2413092 1553584 218093 218093 4267274 1540526 1553806 1488106 1924106 7334211
3-ADENIN-9-YLPROPAN-1-OL 8257955 51005464 23147524 137381008 20903852 37400064 71453408 20349574 14870270 67250768 45011644 94141040 20887140 250402912 3141966 45959976 731382 809518 649744
(4R)-2-OXO-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID 417698912 353763712 42724816 142189840 1957601408 1468446208 84409640 200850576 160252016 493571680 105975112 1019583680 572468864 1906611072 134612880 591441152 194760 428570 177668
PETROMYZONOL 9833327 2063096 1456509 4391487 4101373 13677144 13309802 16059757 6246148 10908213 144388 44040936 6437104 837219 5005359 2554006 21326 9201.8 4792
3-(2-METHYLPYRAZOL-3-YL)PROPIONIC ACID 97741896 189984896 1539605 548111936 2822666 131943096 4158720 515767424 381942080 95433936 11967097 3031188224 2893350 529682784 2004819 683322688 698420 205946 277716
3-[5-(3,4-DIHYDROXY-5-KETO-4-METHYL-TETRAHYDROFURAN-2-YL)-2-HYDROXY-4-METHOXY-PHENYL]PROPIONIC ACID 976832 1302329 503661 2722026 2903303 2853923 2520778 1310742 5181958 2667464 1657534 886893 561281 190330 1142109 315778 374404 468571 249708
L-VALYL-L-HISTIDINE 40057452 46629468 653035 22787942 5562975 13503107 67718952 19155586 3318494 37787096 48913360 24952736 177860480 125691080 18753844 43195940 11803 16546 7972
OLEOYL-EA 3458549248 1754329344 494832864 253688864 2208992512 1353907840 820171072 9832662 2352086272 118911480 5111288832 4658859008 1072193280 548569472 2460318208 531032480 456969 431361 216243
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE 116925424 64677412 11672335 346211520 20607772 531703840 8412064 71638248 26330034 71669288 422679936 143200352 10789882 64466124 9558245 211530688 20218910 4389521 668232
L-THREONYL-L-LEUCINE 219548544 105497080 33488622 373444320 61253748 315934976 56595204 70539288 106940568 1094254720 316790848 199885168 195979056 521191104 45592732 166744752 8891 19486 26154
2-DEC-9-ENYLGLUTARIC ACID 898753 2547707 993666 6997123 2973291 1216527 1170071 1113250 278071 3822689 1225917 9726157 1559737 8145434 7566551 7416482 548915 174093 1100010
(4R,7S,7AR,12BS)-3-METHYL-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL 183338 183338 820042 10314940 1856921 183338 1236630 3784883 3514625 153310672 2799065 183338 517702 183338 210977616 114146368 261486 307018 9252.5
7ALPHA,25-DIHYDROXYCHOLESTEROL 35220388 26502054 14306562 9523911 12460544 46213560 10352427 15069853 17597438 4686106 233861824 78098736 6788449 34750916 23700774 4442029 1498046 9201.8 175585
CYCLIC ADP-RIBOSE 3980628 8224629 125500008 349819 3815019 12149015 5193317 3747039 2812144 2173011 8682458 295181 2219441 11030848 2584059 1571785 11814.4 10596 9252.5
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE 301658976 169101856 4448809 18513810 499815968 31857288 226445024 8625044 8294644 84606248 37211300 54651348 540587776 300643456 31994404 26340130 269039 140782 131847
(1S,5R,13R,17S)-17-HYDROXY-10-METHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]OCTADECA-7(18),8,10-TRIEN-14-ONE 764547 143598 60922 14131241 4649220 2198260 3299739 20308108 1629626 685082 274052 1453249 6104874 1899473 4272946 215607264 342079 121096 141564
5-HYDROXY-10,10-DIMETHYL-6-METHYLIDENEBICYCLO[7.2.0]UNDECAN-2-ONE 3597499 1283430 1160434 1757373 3226880 2673330 4588090 2054054 4373950 3687153 37598568 16274722 1959214 4266373 17180782 5274943 266265 141637 1352863
L-ALPHA-ASPARTYL-L-ISOLEUCINE 9582170 64896664 1524097 6373810 12986702 7399362 5252366 6925670 5075903 4579380 357046 7294369 2279138 48293272 6397289 3229232 5414 33498 4772
GAMMA-AMINOBUTYRIC ACID 32521006 44900616 87072008 81457816 312158368 41269176 57417156 43694256 38026568 199941504 130331040 34015304 36823052 319446400 43349936 20975570 2386489 1344101 1664742
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID 11137197 37143968 663103 20252988 40786808 17208562 15541697 10260121 90350272 97837208 44086920 30361934 25272972 117925128 8359179 38158204 240369 10576 9252.5
2-(3-KETO-6-METHYL-1,4-BENZOXAZIN-4-YL)ACETIC ACID 14938115 9307652 5148095 2629215 24750502 41302464 12900615 42276904 16802442 13655941 51317320 9888929 7151515 7373109 21897740 11745724 56413 41812 19361
1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID 16286325 3505190 1074638 3907057 31146816 7658513 18170658 2661276 4004925 1663286 3924203 1757239 116012768 8655221 12691314 15027080 295187 215448 495123
L-SERYL-L-ISOLEUCINE 151437040 72428040 22918986 40845408 58192376 113820144 35853432 56840268 78720880 266754752 128761656 84584608 151594432 501532864 12575615 149703312 11789 14331 9252.5
[(1-BENZYL-1H-INDAZOL-3-YL)OXY]ACETIC ACID 5284147 4621056 9673189 646339 2686208 2475358 7435705 5187532 1391780 2519037 4289952 4465880 13638616 12279502 10514377 3105458 1227413 1295802 2701353
1-(METHYLAMINO)-3-[2-(TRIFLUOROMETHYL)PHENOXY]PROPAN-2-OL 18865168 15044700 173204 99474256 4443227 25803718 436755 10527884 8469091 34121944 4217136 271840192 957686 8769905 2729028 26131962 799515 122534 30681
3-HEXADEC-15-EN-7-YNYL-4-HYDROXY-5-METHYL-TETRAHYDROFURAN-2-ONE 1280304 129132 107492424 967629632 669567 498588000 466022592 68469 1180194176 14611919 2975595 1903721 2132044 2602096 1010657 1960599 34902 44718 9252.5
2-HYDROXY-2-(4-HYDROXYBENZYL)-3-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-SUCCINIC ACID 9002625 5854883 7911555 1114165 9908010 1599418 289289472 2148730 86888080 9638941 5593419 504182 2489934 3276087 10134415 746419 388031 310380 284491
5BETA-ANDROSTANE-3BETA,17BETA-DIOL 1264610 315402 1041560 1837432 4195857 4689760 5250106 1241333 3569843 7696750 48599936 2321194 589360 10587406 4381234 968891 77862 53527 81483
(2S,3R)-3-HYDROXY-2-(METHYLAMINO)BUTYRIC ACID 7442424 5684590 1811655 13404405 29569842 2637880 1811655 3404812 2384904 10137392 3307848 20366866 4624639 21936436 33740600 8293639 11814.4 9201.8 9252.5
12(13)-EPOME 8283545 2257853 20058666 195688576 1008653 23177204 807929 1192431 7234227 895208 14112526 8388485 1375864 16285120 9471645 7072984 794536 362108 150823
METHYL CINNAMATE 1647913 990180 3693953 5623433 11529472 836052 6101173 3272081 2001053 11769873 1891464 2607538 1066160 847398 1923740 1059647 404777 206280 257242
SPIRO[IMIDAZOLIDINE-5,1'-INDANE]-2,4-QUINONE 271023904 226612336 8884921 16694906 4713571 28918132 28152112 56818128 24008142 94488104 6650817 467866464 2694885 6813187 2247122 921720960 350144 225140 21457
SINAPOYL ALDEHYDE 123288 123288 1808033 3337552 8166820 2584307 3926681 1213510 1590281 79146384 686542 123288 1243527 562249 46008148 123288 361121 123288 155538
5-[[1-(2-AMINOCARBONYLPYRROLIDIN-1-YL)-3-(1H-IMIDAZOL-5-YL)-1-OXIDANYLIDENE-PROPAN-2-YL]AMINO]-4-AZANYL-5-OXIDANYLIDENE-PENTANOIC ACID 7229447 5306232 36509576 5629861 40520532 21303504 281739200 129148568 30349284 5637100 47512228 12024203 6277824 7063499 7479799 93440 581630 291813 12710
2-[4-(3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]-3-PHENYL-PROPIONIC ACID 467650 2383300 80017 1604794 4029662 8453002 301755 1268096 9041405 3113313 3263063 50494464 14180934 50368592 186383152 5632400 11814.4 9201.8 4586
(3S,4S,6AR,6BS,8R,8AR,12AS,14BR)-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID 635551 9219892 71135288 66557656 22809928 17752404 101226608 9685034 255909120 1240378 2004946 120919032 10028226 4918343 32834590 314424 47209 44710 20757
4-AMINO-N-METHYL-N-PHENYL-BENZENESULFONAMIDE 13432 256517 596153 116975 220222 79008 33789208 3066777 1067030 12554801 124241 107988 184190 147379 77099 164469 11814.4 9201.8 13432
3ALPHA-3-HYDROXYTIRUCALLA-7,24-DIEN-21-OIC ACID 138783776 13043506 7829492 14225652 441179 97842200 27652122 98637720 21380930 20895748 8989903 9919677 3407051 461615 892713 27258174 15939 14243 11850
(3S,10S,13R,14R,17R)-17-[(1R)-1,5-DIMETHYLHEX-4-ENYL]-10,13-DIMETHYL-2,3,4,5,6,7,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 129502936 83548816 71148728 20853518 42204676 70575928 150763376 37761312 42919676 13984230 355626976 115896448 60605284 21709570 67633472 24877028 151775 241408 156989
L-TYROSYL-L-PHENYLALANINE 4240298 2577743 215860 613295 1854513 65596160 4838849 2045932 2917624 9682539 7224648 5000456 5367834 39617332 3375489 10261802 12245 9201.8 9832
4-KETO-1H-PYRIDINE-3-CARBOXYLIC ACID 5017901 5016004 2565786 5552541 6437753 5081287 25636350 61719048 5773999 2465644 5033225 18893936 1652661 14775726 8690815 78085464 154341 51981 166712
(2E,10E)-11-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-UNDECA-2,10-DIEN-1-ONE 7349425 102094 359626 372035 1052884 6291758 20709436 22023336 19866418 168227760 6621018 24430676 1814759 3087068 1264083 16990378 11814.4 12758 10998
[(1R,5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHANOL 4129329 4446003 6694374 6754057 3660481 30740112 3650508 3123018 7489999 10251490 13766556 14172438 2296832 695963 7033279 10715554 43101 12281 9252
1-(P-TOLYL)BUTAN-1-ONE 14642646 14485773 1103816 7237682 42974896 5185334 8918904 1207856 26648546 22459720 72015704 7534511 63672372 34871744 40747416 1610867 57120 133213 141194
(1,3,5-TRIMETHYLPYRAZOL-4-YL)METHANOL 12569788 1971304 275368 915051 638530 1508431 1894443 3932346 2580991 3016877 10985793 3509972 1394230 138243568 27332360 7915470 22183 224444 9252.5
3-(2-HYDROXYPHENYL)PROPANOIC ACID 1512279 30613092 1591331 2565113 1910586 27072422 4380706 6035579 16002742 527608960 32865874 7003772 96233968 175473408 5944442 1252493 210258 168879 43561
13-ETHYL-8-METHYL-8,15-DIAZAHEXACYCLO[14.2.1.01,9.02,7.010,15.012,17]NONADECA-2,4,6-TRIENE-14,18-DIOL 5892361 4887586 709735 166306 14143541 2854987 2768349 640862 2561459 8013584 6965306 648079 27783774 3752156 3374633 9538237 79448 11430 9252.5
L-THREONYL-L-VALINE 189484768 78982896 29980346 509446208 40882948 273662368 41090060 54408136 49620860 474786336 186570992 292016576 107880688 269453920 23293648 196142512 11789 14331 9252.5
N-METHYL-7H-PURIN-6-AMINE 18172328 3032299 3104105 28404202 125435576 40292164 114540 73072728 5707198 65331052 922483 61399228 150075632 327170 481803 118838720 87696 84733 56719
2-(HEXYLOXY)BENZAMIDE 3832197 1857233 937741 3632937 2621946 3166719 2161380 2619802 4015319 2113705 3077070 115993 5605702 1040331 2278228 3646227 447420 115993 143747
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE 2437598 730832 1061956 2236202 756945 64709668 1485 2487957 1485 7243369 78397 57951248 1362432 218040 1485 16574158 11814.4 1485 11096
4-OXO-HEXANOIC ACID 59621388 56079268 4608310 24994554 16707470 73893992 50883044 80532944 39942056 69659824 83748408 91134240 1452630 32051202 57020880 34018924 1297031 231407 192467
N-(2,6-DIMETHYLPHENYL)METHANESULFONAMIDE 39467416 84894080 381508160 26567240 5270112 7310067 4865432 2100028 53854144 11938342 104860384 150370064 11527479 17440122 59740720 57770888 1287161728 9201.8 9252.5
(3R)-4-HYDROXY-2-(7-HYDROXYHEPTYL)-3-[(E)-3-HYDROXYOCT-1-ENYL]CYCLOPENTANONE 959197 227859 355048 2363551 408267 7478637 37802 2082142 1135645 939421 4823533 7047559 1581731 1357116 2933961 2551524 88857 54803 37802
4-HYDROXY-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]-4,5,5-TRIMETHYL-OXAZOLIDIN-2-ONE 2527853 3509864 84541 122900 499835232 289994 59260684 8916686 4377304 9133163 6642074 1383612 350377216 466490 284916704 2963079 18326644 6308028 5356888
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE 22327130 80071104 14589175 805179008 43253572 89156296 53957676 264403984 70029208 1135783296 42031420 271925376 37545756 492765536 68807680 82883616 3605373 1295293 1058549
L-ISOLEUCYL-L-GLUTAMINE 32085622 31114486 6471543 6358797 22872378 20481086 2317132 10373531 31808478 76367144 43454664 14137627 19202188 613227776 20693674 36383672 2558 22429 1397
3-(9H-PYRIDO[3,4-B]INDOL-1-YL)PROPANOIC ACID 231226 171660 179368 554128 736616 780112 3520700 7087591 3435197 5399016 469994 221618 97024 11170 1539986 256310 11814.4 11170 12164
COPROCHOLIC ACID 46191300 29286650 8154629 285124192 11579342 359932768 5395482 95839904 118128800 53381996 1705720704 1131227648 83679224 508279136 383660448 161037664 11134 9201.8 12273
4-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-3,5,5-TRIMETHYL-1-CYCLOHEX-2-ENONE 4873415 2057377 1650938 7915975 7549966 112850448 1997943 213266 19244632 14521141 5415878 44560968 12758669 19868234 30518608 370268 428343 235214 445129
(Z,12S,13R)-12,13-DIHYDROXYOCTADEC-9-ENOIC ACID 16760206 7804674 23836222 98643104 15112714 143115360 16185216 10258447 15485914 3994541 6666526 42211440 16138167 9600190 22922096 16666415 338965 420511 107172
5-METHYLPYRAZINIC ACID METHYL ESTER 1378918 2201128 877490 16812742 485473 1285611 2357432 1486582 5340505 2002145 3015380 4175927 1118849 1045642 1872788 697125 982844 212635 251648
8-TRICYCLO[5.2.1.02,6]DECANYLAMINE 12639559 6935957 2434838 6213891 5352361 1406562 3991396 910103 6405570 21424550 26877912 14052043 329792 1037793 3231984 3894546 32918 16159 9361
1-METHYL-2,3,4,9-TETRAHYDROPYRIDO[3,4-B]INDOL-7-ONE 138892480 330507040 7449165 28733754 529081632 81983016 416347456 38365260 302527584 162730736 512239296 89114672 38189196 634640512 47172540 87394720 94420 18965 13506
(2E)-5-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)PENT-2-ENAMIDE 26701 26701 192382496 97345872 594749248 18457038 15881777 84779 112857 108848400 26701 26701 68874 64501 5712361 70906 11814.4 26701 38053
3-ISOBUTYL-3A,4,5,6-TETRAHYDRO-3H-ISOBENZOFURAN-1-ONE 684152 2822201 1283872 3990959 3800222 6929765 1465170 8709032 6617892 3587612 6081855 7963542 1503273 4024637 7349023 9744324 364124 91262 198862
16,16-DIMETHYL-PGA1 9589 9589 261655 534597 743272 8279633 9589 64614368 1381131 1230529 2151115 118025736 149547 76243 1648018 42376300 10735 9589 12017
2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAEN-1-YLOXY]PROPANE-1,3-DIOL 92056 258735840 326925024 3068950784 3644053 2008167680 1178951552 536457 3459760384 51021848 1691161 129080624 370693184 47837344 491544 50218688 125834 25484 23381
1-CYCLOHEXYL-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA 25484452 3210170 591800 2548694 18624108 4808306 12380937 9765014 6438013 2597621 14846614 1061411 2693276 901013 7378651 5467486 238202 279203 647574
9Z,11E,13E-OCTADECATRIENOIC ACID 8269927 1653698 20020756 195704016 9488883 23202534 7822134 1191616 7220882 3516810 14096794 7082904 1410567 16238666 9542684 7042668 1046930 247878 240978
12-KETODEOXYCHOLIC ACID 382008768 68072320 40831680 4834650624 658215680 3618425856 8958100 416112416 3558562304 1525140352 2497886464 14552799232 805698432 1242763520 3441419264 3868910592 889763 1281001 479722
(2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID 298396 786181 643796 5389906 901623 14681997 1089517 21512692 946197 4162124 43364200 36725684 226349 3731685 3334359 3731329 256060 45132 47253
METHYL 4BETA-ACETYLOXY-3BETA-HYDROXY-16-METHOXY-1-METHYL-6,7-DIDEHYDRO-2BETA,5ALPHA,12BETA,19ALPHA-ASPIDOSPERMIDINE-3ALPHA-CARBOXYLATE 1036540 861969 423268 378859 1057550 1781060 783198 298198 1240009 1257696 1249925 1051847 1456409 664109 1277383 820259 24892 17863 10596
CAR(8:0) 13670912 6072788 840365 291352 29504790 2944598 8118718 2470437 12176611 1289084 5377441 536754 3708593 2008739 9965515 2110130 115014 294633 179919
1-ACETYLPYRROLIDINE-2-CARBOXAMIDE 245157328 269097152 36352996 299036 370469120 4003734 74004112 574464 70965160 77334920 90655408 1642981 161468464 228606160 101091112 237297568 268222 99176 488672
(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-TRIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 5659048 4446003 272452864 2101127552 14679738 63446636 8321787 7195553 17018288 740035 710507 507719 2296832 5767275 3992537 870765 22196 12281 7988
TETRAHYDRODEOXYCORTICOSTERONE 16492 16492 2359154 27713002 1431073 54450800 127429480 513191 40540176 727891 2154459 1305109 1057926 443245 354726 256381 76370 166758 16492
ABRINE 21930096 8969346 586408 886383 13880710 14739314 8226722 68286960 46677708 3868747 91038920 7935776 11669766 14189082 130530 5150950 21712 111754 9252.5
2-(3-CARBOXYPROPANOYLAMINO)-4-(METHYLTHIO)BUTYRIC ACID 374396992 318531616 89511896 699800576 1212095232 149226064 28655212 204299104 124226056 485871424 174068896 918875584 216919024 897216448 1375645312 397174880 15501 15418 9252.5
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,5R,6AR,6BS,8AS,12AS,14BR)-8A-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,5-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-4-METHYLOL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 7669336 14882355 115947 378953 6732353 4782001 4908346 370016 520693 102300 2290360 1945234 1823438 900750 387630 291059 11814.4 9201.8 9252.5
2-CHLORO-N-(1-CYANOCYCLOHEPTYL)ACETAMIDE 16104957 2689396 89660512 1993414 207131776 46070580 63085856 280581408 299130624 1292463 124729360 103844192 598428 238605 5013501 719016 797969 430044 240277
(6AR,9R)-N,7-DIMETHYL-N-PROPYL-6,6A,8,9-TETRAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDE 10337 10337 102589 821994 10337 31004 86724 55365 10337 170625 10337 10337 10337 10337 10337 73542 11814.4 9201.8 10337
1-[8-[6-[(3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-7-HYDROXY-1-(4-HYDROXYBENZYL)-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL]ETHANONE 7043232 4388641 1024 4461466 2621416 3696442 3520330 3247342 2101082 5766124 5785442 3682378 668684 573881 3918934 28856838 48272 1024 16129
DGDG O-22:6_2:0 96045200 65733124 2946589 11747889 164485920 50497480 69885016 217865808 112862640 140811184 1038863232 726770048 617022912 548825664 229443488 30155858 11814.4 5028 9252.5
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACID 1681977344 2435256832 33974 81704 85370 579466 1496539 901272 339662 61013 129716 33974 169977 33974 135519 84870 11814.4 9201.8 9252.5
2,3-DIHYDROXYPROPYL (5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOATE 27169982 81105376 819691648 7761331200 31206842 4223435776 5817088000 7477581 11287090176 218207504 50548256 11367173 234534000 77827824 2403302 1697548 1016037 447701 324471
(1S,2S,3E,7R,11E,13R)-2-HYDROXY-7-METHYL-6-OXABICYCLO[11.3.0]HEXADECA-3,11-DIEN-5-ONE 7003337 6688811 817932 54716948 15803479 8359104 19910900 1366952 25783190 5822518 5739688 3941808 19376118 838047 9466160 3147533 474893 33615 124125
2-(METHYLAMINO)-1-PHENYL-BUTAN-1-ONE 5854675 3542970 6414198 4306976 2111036 2574656 4978286 3038579 4824612 3915441 10359864 7001973 24032630 11585397 7109215 10247427 6477250 785001 6451279
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIACETOXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER 1747089 7063238 1196441984 5266127360 12283901 3230648576 3140551936 1174330 6038892032 145029328 4097914 1109482 3530077 3937742 644780 448316 451592 187993 13533
1-(4-ETHYLPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID 1648123 1310621 15820456 30052372 14278533 1426038 29484562 491594 982410 1216470 1969019 10574490 3774402 955218 4623824 5390786 78431 51593 13574
6-METHYLPYRIDIN-3-OL 16903520 6391337 78866056 78731624 15631443 14477858 1540731136 3148018688 2632633856 1511304064 12826665 33160646 6321361 2123464 8310892 4606684 4735248 701837 207593
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE 1884196 555353 24065614 21573048 6462658 15954555 7064038 5968138 8362825 10602176 5790709 2129802 4087684 126149 4359759 5356798 98592 35680 17870
3-CETYL-4-METHOXY-5-METHYL-TETRAHYDROFURAN-2-ONE 1084015 791408 2926223 19105232 52768 14762451 11803236 38185 30634632 266450 381550 621506 88776 22807 29235 25637 13910 18516 16876
5A-ANDROSTAN-3B-OL 393285 325178 1820973 12164779 30996 8492471 8622108 201455 12116925 1904041 1776068 420221 834428 863933 1592596 1885663 404464 200588 39325
(1R,2R,5S,7R,9S)-2,6,6-TRIMETHYL-8-METHYLENE-TRICYCLO[5.3.1.01,5]UNDECAN-9-OL 1091760 95741 1097979 1960785 3187878 9825781 3285671 1276067 14458066 11343960 520174 50144308 7505311 12482607 22667756 2097684 346154 95741 199902
BETA-MURICHOLIC ACID 382008768 178834768 40831680 214890208 195897216 25224182 8764545 16445036 3559610624 1525144064 2497886464 238602016 81183808 218805600 3441419264 556011392 499857 627732 805798
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL 209954144 424422400 2904858 2387212 19735652 1286289 38658388 2308924 7629893 1281525 11580283 3327646 3782972 8175584 75523488 1459160 18979 10103 9252.5
(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLIC ACID ETHYL ESTER 96861200384 1.03E+11 573816256 14254971904 4610971136 5943807488 1414933760 2278030592 255230496 128039104 2146842496 2661191680 2346299648 645735040 4917306368 18062268416 66541116 33452000 22064086
1-METHYL-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACID 9109219 19728316 1990574 32990274 1529242 5887968 410878016 1031069376 42178592 53767972 3295888 16804116 462140 1510174 5488959 7075416 2511920 484968 342527
(1S,4S,12S,13R,16R,17R)-17-(HYDROXYMETHYL)-12-METHYL-8-OXAPENTACYCLO[14.2.1.0(1,13).0(4,12).0(5,9)]NONADECA-5(9),6-DIEN-17-OL 5020631 4952160 229616 2531738 19334622 1490649 12398260 218473 11664179 5974020 229714336 9527972 32439994 385594 45267044 2035471 359693 107582 143612
(Z)-9,12,13-TRIHYDROXYOCTADEC-15-ENOIC ACID 6483154 1101686 1043772 118534456 10488403 35944236 9608141 22419380 22938542 33659884 23299030 32041474 19310466 39582356 38829708 42528836 247794 287923 129247
DIBUTYL PHTHALATE 534122 534122 4232762 4085838 534122 8231213 534122 2501066 534122 4454138 10042858 7384048 534122 4674933 7826339 3775478 8493938 5298879 4836279
(8Z,14Z)-EICOSA-8,14-DIENOIC ACID 9077032 1036862 448271 5142823 522912 1893624 8419126 33634708 11296696 47438448 1174562 13653694 1660278 957052 1547417 941701 1235852 1029825 1396822
5-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID 7207680 2653011 2608999 2426155 14751178 26533614 5556147 1388984 52113528 41447844 52893152 252867552 32942688 62257000 90652192 566591 98929 12286 31175
ISONIPECOTAMIDE 4434863 4596938 2827624 14240911 2287940 9278637 7340949 43958832 4445430 7891765 8861749 17291780 3201913 4729586 3200631 8439046 1773978 209509 307430
4-KETO-4-[3-METHYL-5-(5,6,7-TRIHYDROXY-1,2,4A,5-TETRAMETHYL-DECALIN-1-YL)PENTOXY]BUTYRIC ACID 547749184 732111680 6970106 40693488 730787648 12768026 14129043 15820805 1511673728 568839616 1988554240 43065392 447301632 201724048 1142439040 59197784 18824 31967 9252.5
L-ISOLEUCYL-L-THREONINE 13709602816 14935853056 58573792 354913120 8872074240 10480636928 468434272 7037972480 210713328 1011375616 975403008 17117519872 1365051904 17334292480 4795134464 12848240640 2747772 2859109 127429
3-(1-HYDROXY-5-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE 4250535 4060837 4462830 5702758 293335 2212244 1626517 3111562 1797833 972656 4199571 3905896 1162258 639245 3197425 4365857 637754 9201.8 311500
(2E,4E,14E)-15-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-PENTADECA-2,4,14-TRIENAMIDE 5630978 1703664 741350 1067467 342142 2006116 6657097 42872636 4001879 34088968 3391936 8923667 778840 1003844 1350058 3188344 104996 312469 1064314
1-(TERT-BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL 9942658 10363643 298194 3176345 1238303 56320712 1267893 2934316 818432 2112305 5124981 17854912 360556 904440 802365 644026 251431 254244 172409
(2R)-6-ACETAMIDO-2-AMINO-HEXANOIC ACID 1252534144 199152240 31419474 2885093 967505344 22990528 698283648 229407 416360640 1392080640 1175057280 28593354 478993280 1288797824 1393176320 47817812 19341 11263 9252.5
ALFAXALONE 305862 978710 711620 7230120 330048 8040708 6263299 12071374 3063230 3249379 16135074 7826798 435659 429462 1798745 4890826 11814.4 115138 9252.5
(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC ACID 990149 115599072 162929 42422712 12682030 200822000 122192880 6318001 2152176 36711468 16048671 139199296 2873553 5010015 4496332 98923232 137684 7742 12607
METHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 112139656 7362684 116225872 395518624 206281296 304783552 535260640 23672408 829007232 13202010 32043110 20057562 1978687 431854752 53405040 229650928 354869 94201 132658
2-ACETAMIDO-2-DEOXY-D-GALACTITOL 590884864 346922112 155826864 3453923 183576976 5293479 250611424 4658558 88153200 10545877 173267024 5549403 28793546 13830418 274118112 1710994 328659 445265 12561
(2R,3R)-2,3-BIS[(3-HYDROXYPHENYL)METHYL]BUTANE-1,4-DIOL 13109 13109 13109 12819254 1842765 17545072 53684 14293262 13109 484832032 7446597 1713128 644816 1561893 13109 6713212 51839 22597 13109
2-(4-PYRIDYL)ETHANOL 29612152 56047544 92163608 17321952 49101648 4938696 23645026 32444734 13848992 16064396 16010414 44593140 19944024 74860400 29064194 1830201 293930336 255307968 62782532
LEUCROSE 365001280 1810508544 7550743 1543005 56945444 1127903 69796936 12154793 24788840 9177199 201909312 1303513 7318303 501914 102537072 27708174 73559 122332 9252.5
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACID 147693728 68081192 14460426 167078400 75372232 543374784 3361885 7899505 1476538624 609049536 1012543104 200020048 40454044 94874992 1382544128 237471360 244775 53301 9252.5
(1-PROPYL-3-PIPERIDYL)AMINE 2181747 4998294 1288666 30132686 1740838 9920574 1520768 35793736 898257 4608346 985676 5737590 2382673 3286680 1628581 2794169 429689 185494 119798
3-{3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-2-YL}PROPANOIC ACID 3007956 9346836 1538708 176624 576947 730100 5802418 140461632 746208 459016 3469170 183799 1512239 471527 2401733 519835 15415 21703 24346
L-TRYPTOPHYL-L-PROLINE 73993992 79958208 40514940 7218035 169597104 98588040 89046640 24993126 230642240 122269000 124211552 88428104 61935808 614927616 159642944 66785188 18676468 793928 9252.5
L-TRYPTOPHYL-L-LYSINE 4553656 5768823 647289 16133913 8224107 6644446 9143377 96692808 93644 2399034 3496573 3439154 2424651 7987261 2771116 7645271 33180 9201.8 9252.5
17-OCTADECYNOIC ACID 1456976 1240493 3835160 42901168 766890 13395580 9722266 43537 27961904 1059877 21781 1952979 353614 98705 565210 14607 10528 9808 9252.5
L-METHIONYL-L-PROLINE 47017856 35193188 10575156 711404 58784024 38831184 26009122 30765040 54904852 116497048 113394728 26068614 124935832 69409968 41699604 36197024 15057 38733 16218
(4AR,5R,6AR,6AS,6BR,8AR,9R,10S,12AR,14BS)-5,10-DIHYDROXY-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 2043119 152056 1591513 48748600 552347 749317632 26314966 1003833 50362944 1078457 1010833 6131303 1395936 514514 768233 252139 356494 128747 9252.5
L-PHENYLALANYL-L-LYSINE 2115141 1509820 157940 512752 68262016 5505145 3234957 2734687 4440022 31856996 2090678 4525090 16691172 129137072 5985635 17105314 13754 16555 9252.5
(2S,3R,4S,5S,6R)-2-[[(1S,4AR,7AS)-7-METHYLOL-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-1-YL]OXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 4994275 2216238 1539692 1544557 1786475 521898 366061 4327499 1708749 638265 1398614 2339866 385174 1320372 1047276 2155961 766992 1373974 908777
1-BENZYL-4-PHENYL-PIPERIDIN-4-OL 3926364 3831681 704620 8999732 1388079 457490 457490 2649796 3449554 3520491 3936513 10120321 13606752 6946851 5293423 457490 1776801 975442 4083276
3ALPHA-HYDROXY-2ALPHA-METHYL-5ALPHA-ANDROSTAN-17-ONE 87717 1256351 2172536 333476864 228832 5202574 1223432 4056379 4016594 23656692 1153462 4657785 87717 87717 698431 5599884 87717 159588 9252.5
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID 5780550 8244838 321923 3620850 22126168 721349 3475267 104905 12096330 10726145 91850264 11470854 31259782 16670580 25453716 869099 33150 17645 10081
4-(3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACID 72158400 17211984 5132931 1201368064 201787168 513222400 58948356 110314176 624686 120970 349836896 6787382784 504657152 1948327552 1998032 1715149440 11814.4 19627 9252.5
2,3,4,5-TETRAHYDRO-1H-[1,4]DIAZEPIN[1,2-A]INDOLE 7948 98108 3859541 9058397 1433832 2674310 7948 1930193 7948 9047868 7948 7948 133210 88186 114550 693992 16421 12811 7948
6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-OL 4005270 7411060 1978873 203042064 7190866 307939616 4446090 84135136 9723577 48127396 2813942 256832016 2370788 5465434 6022456 39569960 715992 472625 271867
(5R)-5-HYDROXY-4-{(2R,6R)-6-HYDROXY-5-[(3E)-4-METHYL-6-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)HEX-3-EN-1-YL]-3,6-DIHYDRO-2H-PYRAN-2-YL}FURAN-2(5H)-ONE 503701 11674 1051496 63972220 326571 49006480 18183618 11674 17913824 11674 3984188 43839 111463 11674 934408 11674 11674 9201.8 9252.5
2R,5,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIEN-1-YL]-3,4-DIHYDRO-2H-CHROMEN-6-OL 5958728 1691527 2302227 1105293 5210834 13343811 5470531 9884953 4676252 1104649 5250712 13027788 4058655 2175754 3872948 1285646 159387 410634 2186285
1,2-DIHYDROXYHEPTADEC-16-YN-4-YL ACETATE 4289446 5395252 300937664 2170947840 6814639 2294364928 2005862272 2392532 4559276032 31028806 3541601 1428206 1592965 11264538 5524089 3168538 356060 96591 146567
1-METHYLHISTAMINE 241361872 522647 31929868 112082832 117627296 737377984 2541334 407206176 1573830 18140602 3798727 25800480 4226280 67475840 1604048 165407856 471012 350049 122370
(1R,3AS,5AR,5BR,11AR,13AR)-7-HYDROXY-1-ISOPROPENYL-9-KETO-5A,5B,8,8,11A-PENTAMETHYL-2,3,4,5,6,7,7A,10,11,11B,12,13,13A,13B-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID 888255 46946 2126580 47049876 797739 124767224 5861140 1306173 45067236 41759008 697759 2440452 922205 541833 72630 2501647 184459 75657 46946
(Z)-EICOS-2-ENOIC ACID 4206653 14585699 7260411 148728912 398969 94763440 70144800 576867 158500256 3184956 2374073 2303234 1869000 679563 599632 125963 59968 79921 133768
(Z)-5,8,11-TRIHYDROXYOCTADEC-9-ENOIC ACID 7660267 2919232 6256434 28981088 18714798 40842744 12254254 51786864 30357922 48507108 44317988 132728240 16933508 13320791 27007674 73671584 295928 122593 129108
L-LYSYL-L-ISOLEUCINE 8708021 5131752 537249 826238 6376447 34839464 2030945 7393956 7522739 73778648 28577790 57464420 130850320 110093720 5163840 52744136 11814.4 21866 37144
ETHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE 2187011 2041195 37784240 227821712 3809230 118457360 139062528 2222910 355120000 8702304 7117678 9778952 15100473 17630336 8023844 19026850 11530 8507 9223
2-AMINO-5-METHYL-HEXANOIC ACID 6973390 7553759 245394 5594223 1221071 39147736 1904370 12385721 18120070 4323281 946217 4806015 343512 4738375 2270094 6153480 5640154 146371 550283
NOTOGINSENOSIDE R2 11764 2341550 28041 62048744 460244 40145816 483975 3419046 165827 509764 3540325 205566832 489469 11247391 1056672 47449000 16799 11764 19166
N-(2-FLUOROPHENYL)-2-PHENOXY-PROPIONAMIDE 97497 527875 199316 816272 9435066 6551791 2957607 1001328 2120747 3375289 2109668 501234 3269634 3213862 707568 2899628 1600601 97497 614576
N8-ACETYLSPERMIDINE 419115904 25559622 133911760 149216 237279776 39486824 99336568 3159993 433547744 308541120 46120620 101166808 414924288 4858818048 2518877952 898710784 105355 14796 9252.5
ACETIC ACID [(1R,2S,5S,6R,9S,10S,13S)-2,6-DIHYDROXY-5,9-DIMETHYL-14-METHYLENE-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANYL]METHYL ESTER 4824165 2152054 41918604 10631976 22423214 3566273 8094909 31177256 3243565 1885919 2676945 23299408 8763844 412994 1723308 4369843 11814.4 9201.8 9252.5
N-(5-ACETAMIDOPENTYL)ACETAMIDE 57902440 460421600 5542718 75957320 1364638336 750486784 32128700 1320119808 29710984 76095176 34854596 3171332096 75375496 3097846272 211119360 1833833344 7757845 553828 470676
SPIRO[INDOLINE-3,3'-PYRROLIDINE]-2-ONE 232421 232921 40985 621366 1861613 16272169 472355 8149499 345986 14062246 2716073 5114826 402627 2117242 826542 20759114 41355 14291 9252.5
10-HENDECENOIC ACID 158014 158014 1499705 47753676 325601 16669898 22040196 1022474 30180258 1130290 1586079 1219021 442759 942149 579813 1300851 840835 511173 158014
(1R,4AR,5S)-5-[(E)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBALDEHYDE 16853148 6853213 4764934 1647508 7993547 44908580 3053604 15092267 13583418 3771346 25409104 117831640 639709 2172466 5919025 5733760 11814.4 18986 225654
L-PHENYLALANYL-L-TYROSINE 4240298 2781464 230776 756743 1854513 27553608 4838849 1985151 2917624 9682539 7224648 5000456 5367834 39580496 3349185 4090462 12245 9201.8 9832
2,2',2'',2'''-[ETHANE-1,2-DIYLBIS(OXY-2,1-PHENYLENENITRILO)]TETRAACETIC ACID 4456278 72422 1125959 45220492 17772014 7546830 62020256 1036357 61206088 23154428 116202368 76113456 2760950 1423258 25216460 39443260 55667 11905 14257
4-HYDROXY-5-[2-[(E)-3-HYDROXYPROP-1-ENYL]-4-METHYL-PHENYL]-3-METHYL-HEXAN-2-ONE 14028470 13448643 780221 11205831 35600624 44171 7714510 1952437 21596786 21544468 71185568 6692412 47159876 26353722 34521788 2717294 268941 44171 154052
1-AMMONIOCYCLOBUTANECARBOXYLATE 180335040 1960755328 1556452352 204922000 200643712 127236192 8033318 67855728 77037624 157429808 13767692 158517136 66401304 50971820 2686652672 167297712 4650840 2135244 1232905
1-(2,3,8,8-TETRAMETHYL-1,3,4,5,6,7-HEXAHYDRONAPHTHALEN-2-YL)ETHANONE 1926199 1874808 5641222 38514756 3032659 179630736 246713 10542906 9542075 4240830 1266076 28593934 112599968 8938558 7474369 429140 467359 262522 458183
LUP-20(29)-ENE-3BETA,28-DIOL 7210742 8442366 4496860 1046591 1320042 3730653 487237 1097118 3358243 1111979 18300062 43175492 5201313 367474 2669544 1559194 14338 15788 15727
5-[(1S,2R,4AR)-1,2,4A-TRIMETHYL-5-METHYLOL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID 2972559 3852720 13378313 3781034240 4297407 11903954 76946 9599583 20429482 94566128 6065558 52088460 280202 2535068 2214953 6792204 76946 9201.8 91142
(1R,5S)-1-(1-HYDROXY-2-METHYL-PROPYL)-4-METHYL-6-OXA-2-AZABICYCLO[3.2.0]HEPTANE-3,7-QUINONE 6848834 2180979 2116962 3931909 11936074 1388707 45757344 74722472 42671984 24286440 12337844 27432058 6950995 2330698 6837019 3827379 1117816 892432 335518
2-(2-ACETAMIDOPHENOXY)ACETIC ACID 3454455 3245080 7038785 2294544 9906957 25583014 4804657 8450756 3934338 15764811 1237812 4901122 5572770 32237584 8293952 10123937 1686381 542456 356053
METHYL (7Z)-HEXADEC-7-ENOATE 9232019 6934927 151050000 324958048 1320480 122441912 324059904 1436918 597752960 7454428 619727 5034227 43388616 1331184512 597840 83926976 293741 136667 328888
2-[2-[4-(11-KETOBENZO[B][1,4]BENZOTHIAZEPIN-6-YL)PIPERAZINO]ETHOXY]ETHANOL 74270 73566 8970 127264 32765 2255 86019 1751620 721655 27172 2255 2255 24850 2255 612918912 337162880 25414 2255 9252.5
2-[(2R,4AR,8R,8AR)-8-HYDROXY-4A,8-DIMETHYL-DECALIN-2-YL]ACRYLIC ACID 842787 2336900 280738 4034520 4555096 9620884 8385448 5263018 9333040 1108085 5553023 7187308 1900989 7803235 7566551 3855711 6910998 2946180 7399980
(1S,2R,8R,8AR)-OCTAHYDROINDOLIZINE-1,2,8-TRIOL 8448605 6758206 80441 950363 5542384 4874678 4799468 37172792 3166482 1417765 19694554 41442656 381510 696014 513841 4558700 12729 10335 13602
CHALEPENSIN 195271 195271 680734 19410386 195271 26830240 195271 4162874 3111525 529851 1883266 2406447 789512 1786895 2216191 4168433 195271 198265 206702
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5S)-6-HYDROXY-1,5-DIMETHYL-HEXYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 46796380 28548106 26178142 13198175 28150216 26982336 5730057 7899024 20045162 4265777 389021888 87537840 9726085 10681947 80790048 34976756 371229 255007 158359
4-AZANIUMYL-4-METHYL-PENTANOATE 1990040 8440744 688542 36570984 4388879 23336532 394811 38772464 2158368 8889384 429416 3216135 3953832 2017245 4028560 5190121 148520 428601 146628
METHYL (8Z,11Z)-13-[(2S,3R)-3-PENTYLOXIRAN-2-YL]TRIDECA-8,11-DIENOATE 1288539 1340977 78244480 1131397760 20090622 695093696 785300992 8232784 1960750336 16502903 6308078 3905405 11112218 4976187 3387096 2184671 2502340 1285319 53407
7-METHYLGUANINE 805666752 1530836224 171379328 1613756288 499932928 1518219136 643729024 568974144 355398688 766513856 1251392640 867213504 553790208 500265760 199049776 371623296 18935 57480 12775
(3AR,8R,8AR,9AR)-8-HYDROXY-8A-METHYL-3,5-DIMETHYLENE-3A,4,4A,6,7,8,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONE 1443877 381064 34591 6597694 2999603200 2206076672 9765383 109010168 1066830 2879508 175044 19029722 8817328 3214637 1174940 1609759 11814.4 9201.8 9252.5
2-ISOBUTYLMALONIC ACID DIMETHYL ESTER 1263667 89508 2147394 49721308 1812094 10821905 2033117 5328045 1393181 35675980 1591113 4126774 380155 1353972 805801 2501784 418532 89508 104587
2-METHYLOL-6-[[3,4,5-TRIHYDROXY-6-(19-HYDROXY-4',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL)OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL 5075783 2920494 32486 4467295 3107417 3407410 4817154 26302306 13988939 4203214 18183782 17440582 4079287 4782937 54235884 21065774 11814.4 9201.8 9252.5
2-AMINOETHYL-METHYL-PHENYL-AMINE 1292017 765655 9018429 744941 15570977 3743052 2772177 3635374 2159854 1610812 2318890 2955678 3441598 957288 10987010 1375577 11814.4 9201.8 9252.5
2-AMINO-2-METHYL-BUTYRIC ACID 3065960 7082023 3351958 9011600 46845068 5243399 26672416 5549868 32544112 21264124 12552872 18468842 89637000 13979321 120057992 12362418 791639 379340 1384520
2-[[2-[[2-(BENZYLOXYCARBONYLAMINO)ACETYL]AMINO]ACETYL]AMINO]HEXANOIC ACID 11592680 69666608 32903 328296 8522387 48625176 5337682 1704931 430565 3255463 10500252 508076 934961 35981916 1322939 179993 30629 9201.8 9252.5
6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE 7091800 20672914 260105 641883 1597005 1358382 4474309 96683 4079324 539820 240358 148385 338703 49197 74095 85556 16091 12709 12169
10Z-HEPTADECENOIC ACID 147119 69245 13715170 104078824 817371 52219688 72202456 475094 142706976 4351162 461666 661390 1812973 503901 363028 514681 132533 150401 49739
4-METHOXY-1H-INDOLE-3-CARBALDEHYDE 2871958 1373452 1182595 59201840 413718 53676972 1829289 8739839 2420415 1112328 126650 1768145 380783 972137 771247 1112633 679890 213643 126650
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-TETRAHYDROXY-2,7-DIMETHYLSPIRO[9-OXATRICYCLO[6.3.1.01,5]DODECANE-6,3'-OXETANE]-2',10-DIONE 5361100 2412411 39397012 2671131136 2126119 20939764 4453739 5643692 10489562 8284418 3495768 4400862 3939729 1206450 933815 2880113 6653 9490 16757
RAC-2,3-DIHYDROXYPROPYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 146291936 32803306 208043344 3525863936 57034432 748938624 247905648 21358020 1867671424 142503040 61406196 38733032 338062240 339999584 115824912 380939712 291101 330052 308623
L-VALYL-L-PROLINE 225224192 115555040 3097713 38730080 130073016 380800800 85576432 149268704 208454240 2215133184 248659104 114807304 223821312 420313440 134188440 226119760 620011 231994 164559
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID 7669088 10158759 469473 27179446 2639605 42307516 2670470 21754428 65572928 25876160 7334358 38964424 49709964 87894184 8712960 21223142 2667944 238392 105879
2-[2-[(Z)-PENT-2-ENYL]-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CYCLOPENTYL]ACETIC ACID 213268 3159247 24161 710030 26355774 451400 23513646 421070 1474066 1054819 5003033 111506 1476546 3822188 26798958 95870 24585 15565 9252.5
L-PHENYLALANYL-L-PHENYLALANINE 2921208 1046758 301656 1099581 3748017 4752760 3215291 1823259 10699631 42946736 8763602 4213170 37657692 94861752 4836794 1633874 75651 29531 96291
L-PROLYL-L-ASPARTIC ACID 25866858 178190576 8689309 1640889 62857636 37357244 144176464 48287468 64741584 39056116 17738488 55193860 13139105 40546608 19572254 5775716 53765 59461 9252.5
SARSASAPOGENIN 9372826 10389005 8760480 1178605 6253118 5675153 722974 5506681 2238894 13849653 35757428 10084903 451290 6789701 10767743 891378 68855 279914 259460
(3S,5Z)-5-[(2Z)-2-[(7AR)-7A-METHYL-1-(6-METHYL-6-OXIDANYL-HEPTAN-2-YL)-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXANE-1,3-DIOL 69296448 89190256 34815868 11883237 34929852 19872478 137690720 5036863 41681168 3722356 431907648 53840884 123355640 1974596 52339220 2735761 529341 157963 882995
2-(2-OXOPYRROLIDIN-1-YL)ETHANIMIDIC ACID 11405351 3521535 6782183 15300842 6421103 73268384 29937586 21823920 8177357 32616652 103909592 44948492 53248148 42232376 16439539 38178880 175637 251770 101019
[(2S)-3-[[(2R)-3-[(Z)-OCTADEC-9-ENOYL]OXY-2-OXIDANYL-PROPOXY]-OXIDANYL-PHOSPHORYL]OXY-2-OXIDANYL-PROPYL] (Z)-OCTADEC-9-ENOATE 22710414 8773641 78632 2620922 6579490 102323720 3981439 10265 6505590 126588 816561 13715657 9600433 345510 463852 416615 10265 12502 14541
5-HYDROXY-2,3,3A,4,5,7A-HEXAHYDRO-1H-ISOINDOLE-1,3-DIONE 11624367 20401910 28841066 18659394 6033985 42138544 53258228 23016378 7700151 13062386 21604936 19077356 3094563 5798877 3475191 10293721 687048 354818 118608
1-(1-HYDROXY-1-METHYL-ETHYL)-3A-METHYL-6,10-DIMETHYLENE-2,3,4,5,7,8,9,11,12,12A-DECAHYDRO-1H-CYCLOPENTACYCLOUNDECENE-5,9-DIOL 108479 1256351 636828 333054912 108479 5202574 1223432 4056379 1118144 68544592 1153462 3633842 108479 108479 1531725 4302655 108479 159588 9252.5
CONESSINE 6026795 4850 1867117 47345304 4850 3067099 4850 6572700 4850 16529695 2150195 5101801 1402477 4850 1069135 520501 119608 214641 4850
(2E,4E,14Z)-N-(2-METHYLPROPYL)ICOSA-2,4,14-TRIENAMIDE 52363596 1250904 797722 49992672 5118440 56762120 63511220 334492192 88254848 292670784 47226576 84836696 7802255 21435020 39046592 49762140 3393975 1396564 4074853
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID 112699392 14044062 874970816 2625227520 909970176 1063870336 444923520 50709904 411165152 108843208 99314512 189355024 1675744000 441568480 149300496 129298256 465784 319083 962699
LUPENONE 5338978 7244993 4165720 2670112 638954 2447889 278762 913625 2638599 1218526 15422128 30684018 305596 430076 2169741 659470 98066 13940 2806775
3-HYDROXYPYRIDINE 4724120 7832539 1894722 3124487 2391802 3607486 31534502 74681400 5991278 4546266 3061091 4895541 1888597 4202936 17754434 3104452 11814.4 1863159 946669
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER 12423058 24999072 10428120 98928248 53357640 7992545 8960528 1352437 16787612 14497374 49494544 3470239 65624164 8362328 1001983 1406572 782619 9049 329530
TETRAHYDROALSTONINE 74655 74655 1664822 74655 152674 110814 74655 74655 979934 4679812 74655 74655 902608 376200 2436985 575190 517397 124487 74655
BENZYL(PHENYL)AMINE 3926364 3831681 704620 8999732 1388079 457490 457490 520689 3449554 3520491 5565571 10120321 13606752 6946851 5293423 457490 1776801 975442 4083276
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 334099616 577952064 494474 15604337 666175552 5580925 244268464 6223404 2309414 1747263 2020737 41649987584 3422573 13438010368 599818 1347631 49387 64857 12788
5-ANDROSTENETRIOL 429734 1606626 3126334 41069056 2899771 2611706 1239024 1904170 7010297 1641433 79667768 1722230 6366103 10309876 12876472 1235701 141914 110921 122582
N1-ACETYLSPERMINE 151242256 16530257 70276368 178612 7919130 7654709 215474384 2323010 937542 933090432 1618426 17714710 561977856 1261148 226130448 6304898 11814.4 9201.8 9252.5
1-[(2,5,8A-TRIMETHYL-5-METHYLOL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-METHYLENE-7-OXABICYCLO[4.1.0]HEPTANE-2,3,5-TRIOL 2262555 1324593 1115001 216396128 261001 3224726 1808850 14781044 5377003 780392896 561635 4817648 169305 81200 113657 746518592 14000 3907 13257
L-VALYL-L-THREONINE 151410832 72346584 22889528 40823596 58140040 113681552 35823632 57410804 78709792 266328048 128401304 84420768 151216320 500041984 12575615 149413056 11789 14331 9252.5
2-[4-(CYANOMETHYL)PIPERAZINO]ACETONITRILE 60088320 605913 906431 13746132 12298441 11947200 127163 18005274 14112506 21514074 3591767 25425140 223360 782877 5503628 657131328 491689 1421842 542491
NERVONIC ACID 1144525 119878 7709775 124726656 725246 84632176 22311042 698665 73427272 1188557 598504 979006 851772 35365216 683392 1317164 227995 113590 414354
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID 29400850 5061778 183174 183174 183174 183174 4774329 183174 183174 183174 183174 183174 282490 183174 1478010752 183174 11814.4 9201.8 9252.5
(2S,3S,4S,5R,6R)-6-[[4-CARBOXY-8A-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-DIHYDROXY-4-[(2S,3R,4R)-4-HYDROXY-4-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-2-YL]OXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,9-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 82723448 35123728 3065002 37001012 25941800 6565715 41922364 16761983 13361811 5667039 126216056 135751440 11138295 9549098 31148620 2222164 32293 9114 9252.5
5.BETA.-ANDROST-1-EN-17.BETA.-OL-3-ONE GLUCURONIDE 6936458 3160748 376253 6429877 5524201 1050240 4029248 2202067 1271723 12293918 29274016 19310394 1733033 763484 5184222 8925352 11814.4 9201.8 9252.5
6-[[(2R,3R,6AR,6BS,8AS,12AS,14BR)-2-HYDROXY-4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYCARBONYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 707362 1580439 69018 1791029 883467 4157563 2699698 24537348 581097 1801599 4502469 14364807 19023052 521758 2438488 269634 13213 7717 6208
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-12-HYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-1,5-DIMETHYL-HEX-4-ENOXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 9448 9448 987950 9448 872980 9448 8783640 9448 2477388 44472 5661942 9448 143443 9448 2954104 395692 13236 10139 9448
N-CYCLOOCTYL-2-PHENOXY-PROPIONAMIDE 76234 76234 152737 779130 4058592 5717372 76234 411477 1423864 630305 2241173 1354157 1305729 2743832 2076358 318578 405381 76234 262132
ALPHA-LINOLENOYL-EA 304083936 34530564 251903232 58112036 238217056 40954504 146157808 2714693 452596160 12978211 660894784 272764576 219589232 58525016 598685888 72737368 136634 123672 52861
7-METHYL-7H-PURIN-6-AMINE 74586696 43860532 565724 312715 3488748 1447331 28100644 46928984 7468054 6708262 749872 88315704 987021 13937003 53757912 1354095 84926 266245 319258
1-METHYLISONIPECOTIC ACID 1838627 72443048 3827166 29763744 59895780 22771890 28514776 40319428 5234760 37378020 27599694 20409798 10003884 29161742 8677854 12354699 410049 177763 173857
4-HYDROXYQUINOLIN-2(1H)-ONE 9225683 8578385 1051426 64014560 34546668 52241228 121739080 543326528 1234665 1034299 1288102 982671 2603639 2759929 4011417 135090 249860 254002 9252.5
(12E,14Z)-11-OXIDANYLICOSA-12,14-DIENOIC ACID 8791787 1037070 3620733 8850770 7520164 7080017 4128113 1109528 13595948 1440431 10732748 8032302 3443940 61343776 12167723 1957248 131861 149889 132997
6-[2-(3-HYDROXY-2,2,5A-TRIMETHYL-7-METHYLENE-4,5,6,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-6-YL)ETHYL]-2,2,5A,7-TETRAMETHYL-4,5,7,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-3,4,6-TRIOL 8882209 1526356 1510828 9973239 1173549 80337368 494946 66027344 27962934 1748258 542231 764989 309923 3337190 843567 199602 11814.4 9201.8 9252.5
3-AMINO-3-(4-PYRIDYL)PROPIONIC ACID 6059179 25023102 1887831 1872506 8833553 652600 11889588 36697408 3803966 3309112 2216889 2483053 15817028 3492172 20880080 46242064 5410933 9523869 9043872
CAR(DC5:0(3ME)) 4877234 990465 236463 1226543 854005 7035311 4140480 1042862 44378924 10632854 21296698 26604376 1482143 2295978 21929864 25636654 2599671 222676 175344
COROSOLIC ACID 16005958 1758767 1916569 22810286 4906973 3799776 59435488 10075464 566304 2379242 1094580 1130788 485893 431623 1796296 2075417 11814.4 9201.8 9252.5
1-PHENYLHEX-1-YN-3-OL 7701144 1374689 514870 796976 3897122304 3903935232 9135468 455453 4952465 5351269 1871428 753225 4851719 716480 2553453 1961320 11814.4 10493 10817
(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-HYDROXY-2,5,6,10,10,14,21-HEPTAMETHYL-23-OXAHEXACYCLO[19.2.1.02,19.05,18.06,15.09,14]TETRACOS-17-EN-22-ONE 4071594 16841044 5199936 178886 7889411 5531615 16737980 571058 24067098 2265860 29262562 11197140 17590468 6402698 7579192 2837765 6340 1435 9252.5
3B-HYDROXY-5-CHOLENOIC ACID 1449241728 280525312 526834432 4833357824 2976529152 2620615424 1098772608 1096675456 9953503232 7730025984 7731755520 21054367744 5766532608 6658338816 16036344832 6124371456 2976154 3004122 9252.5
BENZOIC ACID (5-BENZOYLOXY-4,6-DIHYDROXY-3-METHOXY-CYCLOHEXEN-1-YL)METHYL ESTER 1511024 1219524 1219524 2945579 2235828 1610012 2493901 3192826 3052243 3722312 6793776 1219524 4757890 3189016 2836589 2945814 7812735 5224231 6470573
(1R,2R,4AS,8AS)-2-[(2R)-2-HYDROXYBUTYL]-1,3-DIMETHYL-4A,5,6,7,8,8A-HEXAHYDRO-2H-NAPHTHALENE-1-CARBOXYLIC ACID 2584671 1874808 3716562 73587480 6897579 6128162 4634356 1647783 5969922 2369267 10127792 5118629 280141 2621456 4544102 2256690 122598 300296 264091
ALPHA-D-MANNOPYRANOSYL-(1->2)-D-MANNOPYRANOSE 1535606016 425794656 2802778 3875300 66043164 431239 133594408 3463969 51559220 8983957 107836080 3327646 4478688 22125566 293711616 12534689 11814.4 10103 9252.5
1-[2-(ETHANESULFONYL)ETHYL]-2-METHYL-5-NITRO-1H-IMIDAZOLE 6697610 4766484 5627313 53915724 12474402 1438833 22573266 24790016 7834435 5555853 8732978 14758561 6405252 3574355 9765876 6017504 2707 19035 16270
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE 195025 216925 816846400 234956720 1569014656 282663744 617726 1407966 284704 268320 204504 32692 32692 32692 36329316 410652 168455 33491 9252.5
1-BENZHYDRYL-3,3-DIFLUORO-AZETIDINE 7209165824 7780092928 7663164 2612824 3260551 308754 1200733 1346154 8532116 1710296 9913820 792397 308754 617165 1303638 1126316 853298 498115 9252.5
NAORN 16:0/17:0 449859680 34571308 707362 3141619 3811045 4959212 29072326 990601 13523320 835259 71989296 16176577 967524 1457859 7400728 944021 71558 232731 18741
N-(2-FLURO-ETHYL)-2-METHYL-5Z,8Z,11Z,14Z-EICOSATETRAENOYL AMINE 999363 6829855 1187651072 5133252608 11966089 3151643904 3870903552 3169875 5890273280 141649184 3506189 1106605 8389657 3406323 644780 299199 440476 183872 13533
N-[(3R,4R,5S,6R)-2,5-DIHYDROXY-6-METHYLOL-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE 9542085 54253072 3338474 6584622 11636184 34252100 25992488 16469048 13712772 23045858 75349856 38541272 1136728832 6661744 81718408 2155725 16474 13660 9252.5
N-OLEOYL GLYCINE 8144443 27812950 57124 4054727 1059251 87738184 57124 21559550 171557 13409218 2841212 64263204 25530194 46658060 97278 35410736 735248 81359 119240
LEVETIRACETAM 6777134 451931 317474 10185689 574793 3077841 1978343 4719452 2366224 4225476 3068293 25777708 359914 1186901 750600256 827426112 637641 359219 349011
[1-(7H-PURIN-6-YL)-4-PIPERIDYL]AMINE 8070253 6640810 2321073 50653476 10899601 4373442560 59322816 2810884608 15617012 1825257216 41309548 5871074304 1531157 9629720 33079316 2554695 1255149 634881 29904
TETRADECANEDIOIC ACID 1504474 1294027 412283 5136784 2064322 4426315 2865038 5198886 1184257 18432496 2042768 8647392 594614 1791850 12549260 961153 685374 539402 497163
2,2,4,4,6,6-HEXAMETHYL-1,3,5,2,4,6-TRIOXATRISILINANE 1448119 4458472 2499126 2578412 1009292 1009292 1976755 1573637 4512528 2611586 1009292 1772568 2705300 2540549 1743058 1816760 8455249 3751324 5394213
5,6,7,8-TETRAHYDROISOQUINOLINE 42001468 11763765 698736 28456272 2073139 28375116 4743916 9945747 5751541 18853362 6465380 117943264 226382 3182450 630355 15582625 183598 216339 238606
(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID [(1R)-1-[[GLYCERYLOXY(HYDROXY)PHOSPHORYL]OXYMETHYL]-2-HEXADECANOYLOXY-ETHYL] ESTER 25640 62962 8661235 746792384 1731020 544610944 432110272 376774 830157184 20289266 392158 89659 44101 392796 39979 41919 11814.4 9201.8 9252.5
(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 564948928 2179678464 63526672 33437934 1081248128 73250224 188920880 34966756 675412800 64421700 2063827328 312649632 655985792 903309376 244448496 99580192 449513 411249 709660
ACETIC ACID [(1R,2S,5E,9E,12S)-12-ISOPROPYL-1,5,9-TRIMETHYL-15-OXABICYCLO[10.2.1]PENTADECA-5,9-DIEN-2-YL] ESTER 1491671 10849 262056 3341659 10849 15139676 10849 2043643 4566650 2201423 8690965 1206759 496810 10849 2488862 796911 129153 10849 181996
ENTEROLACTONE 522335 7721713 82816 86024888 893561 77763712 603145 40098148 230327 1145560448 2018416 36742108 944905 3650247 1069344 58818272 12485 11602 13704
(9Z,12Z)-16-METHOXY-15-OXIDANYL-OCTADECA-9,12-DIENOIC ACID 4289446 361830 1432465 4971864 4756713 5792344 4595683 634741 9480367 1171748 4885592 2517171 813010 9521083 4579669 5171077 196915 551274 113650
4-PYRIDOXIC ACID 48228840 19499510 1594443904 7441889792 204103920 452727680 107600384 239965904 186357856 415216128 190760432 304389888 248434336 372689408 200442144 98146544 238345 113696 9252.5
SUBERYLGLYCINE 29453082 62560836 1200008 163887280 33811612 187124256 39223132 103337616 12762683 139332800 32274918 400115264 8422765 45478356 22960494 146608992 93473 36284 12992
N-[(2R,3S,4E)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]DODECANAMIDE 7443404 1316472 7114824 3523644 11097637 8976287 8104125 21856450 5153979 1307737 6586033 10576858 4159819 2657942 9170791 1010559 21567 14163 9252.5
NARIRUTIN 6129 6129 318432 71736 1765637 6129 245552 288992 116118976 3311956 6129 6129 6129 6129 2280661 78690 7573 9896 9252.5
L-ASPARAGINYL-L-LEUCINE 55075660 79311928 735304 142131408 11711770 205607984 17292410 97626952 14290921 97531200 18206658 506586432 5275078 56517388 3819067 157131440 191577 183339 67052
PALMITOYL-EA 1190730368 2119012480 1278373632 89780768 1302992896 812082048 282020928 57421676 655188288 82030624 2230080768 2704025344 864957120 186200736 1898515072 467285856 3484660 2917636 3550502
N6-(DELTA2-ISOPENTENYL)-ADENINE 4693813 10298666 7477568 1342386 6711105 107403 312570272 2028496 67081152 36393040 316903 2807877 200267 894635 8047465 22303658 1189666 365985 378232
L-ISOLEUCYL-L-ARGININE 2690957 3061234 1752760 1064477 4297509 5526839 1485962 750302 3585309 175035696 8440639 21079720 8789098 172035984 1002568 75789664 91693 142842 160947
2-ACETAMIDO-3-METHYL-BUTYRIC ACID (3-KETO-6,6,9A-TRIMETHYL-5,5A,7,8,9,9B-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL) ESTER 138625952 10452190 139715 353523 13399139 19705614 25342628 22025536 461674 312444 1586509 702843 10397057 11509775 135288816 268332 608140 220906 194690
THIAMINE MONOPHOSPHATE 73718400 263052 1329339 24767870 8432698 2028529 8437753 31493004 15414079 2189244 10779691 4919366 2920626 16480447 12861038 22611024 12875 15253 9252.5
GALACTURONIC ACID 1382266 3495312 333188 1717762 1810902 20136186 3129713 2932948 1969345 947799 1171742 21624280 439033 4072890 3024606 26555356 17085 83043 18242
MIGLITOL 27847420 26489376 5561732 37733796 8262817 20653018 90422192 1258641920 55442088 71309512 7349404 68028320 2154168 3649841 2578966 4707389 3562794 554963 381621
L-VALYL-L-ARGININE 2430338 28539396 303151 8822957 758312 154302640 152549 9649399 3163925 326234720 3955317 10073718 6386820 47798904 7114940 87300952 17728 8719 9252.5
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID 2484840 303915 583722 10090405 13039122 22326184 1040168 2512471 2003238 13769530 10489894 18644324 1912183 5401360 7119372 7152567 367164 325198 19798
2-(1-HYDROXY-1-METHYL-ETHYL)-4A,8-DIMETHYL-DECALIN-1,5-DIOL 2851389 4951815 36125 1416511 124074 297403 104050 1307614 1906544 869074 2192181 28239528 26521446 1962429 1806113 17472944 485959 88628 465874
(2~{S})-2-AMINO-3-BENZOXY-PROPIONIC ACID 41210972 23301794 67565448 13945024 1864696 21203258 31545262 58789180 164658880 70761032 10594600 34340068 330071552 16755013 33973240 23030692 356481824 317174048 65757356
N,N'-DIHYDROXYOCTANEDIAMIDE 9646462 3789781 2754672 141122128 4384070 16977438 16366985 232632560 7585189 109627296 16776596 154890272 4900858 29418088 5566478 6939190 1726542 472521 573211
(4AS,6AS,6BR,8R,9R,10R,11R,12AR,14BS)-8,10,11-TRIHYDROXY-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 4653078 6631803 714991 2548060 184881 14965725 9295807 10081535 3260768 17717362 31118814 38861432 546383 7568459 6249386 1310689 11814.4 9201.8 9252.5
L-HISTIDYL-L-ISOLEUCINE 1118042 2186994 185237 18913942 1240722 22477248 1633257 4174012 1382296 4233704 1120098 61567944 81343616 38051356 178153 51420232 12212 10771 9252.5
TRIMETHOPRIM 7410131 42609628 60205 9263769 1347344 8559944 1165326 21348876 1752125 2969361 5723827 19042412 952121 738948 1776604288 1596369 14482 11892 7968
L-PHENYLALANYL-L-VALINE 48792448 15353426 2328519 22537092 22310282 50696240 21223676 29184478 49304960 283346880 84283176 42953240 67682352 171563328 49196172 81470976 214033 205824 145128
1,3-DIHYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 928542912 369238176 4906664960 3624396544 850752832 5530014720 649926464 287801664 1887746432 1157690240 541747968 462285568 3544437760 3311462144 1623087616 4595601408 411106 99090 30246
(Z)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACID 379286 650759 3274723 368593 24828640 256917 1415482 519294 39917356 332291 5440661 174038 1295952 1037928 2170537 208106 200698 194601 177734
PARACETAMOL SULFATE 279009024 424238720 1467354 5995328 4824339 17775392 23286708 8008481 335156672 33300710 15032381 28138164 7727071 4054351 4857788928 3376320 1032832 5603776 176602
(2S)-2-AMINO-3-METHYL-1-(PYRROLIDIN-1-YL)BUTAN-1-ONE 820108 7950773 412534 4363213 442690 8546730 7309221 17383606 206256 1915233 9260193 14905594 713641 2178026 1174388 9306519 331802 196780 146013
OXIRACETAM 25597302 8700040 8118443 4500863 24356020 6375267 35668060 16666414 44691716 13772169 5204952 11120637 11290064 6305587 53899620 4821086 56673 79094 9252.5
9Z,12E-TETRADECADIEN-1-OL 5410887 3520799 399698976 318484576 43422400 2401470976 79334168 166042224 10287489 6363096 8955751 344888128 122674672 131261888 2421820 15387590 262612 393768 217120
N-ACETYLVALINE 3579561984 6866457 898232 2509957 2535028 4050332 2584923 3977017 2334375 1178422 4114938 4708676 1234871 3408632064 6894628 2067215 235792 292470 7131035
(4AR)-5,6-DIHYDROXY-7-ISOPROPYL-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID METHYL ESTER 2424512 66266 1396717 31154874 66266 402944 5129279 5092799 17723110 156131888 10703810 42401156 7703893 16457592 3100392 5754777 116536 100038 66266
HEXAETHYLENE GLYCOL 96757833728 1.03E+11 574322176 14248051712 4606396416 5940090368 1413728640 2275207936 255386864 127879232 2144841088 2658923776 2344804864 645360512 4912507392 18041077760 66439116 33393558 22064336
10-(2-HEXYLCYCLOPROPYL)DECANOIC ACID 339113 388205 26100068 370784576 939864 174180112 163255360 718634 374327840 6378917 590597 689399 209476 1113072 290241 246165 137827 95319 24503
MAKISTERONE A 1926350 836113 162742 5311307 1347218 1579909 5313180 14765717 2253131 1110897 6866686 11578985 1097503 333261 2760579 2407025 11814.4 9201.8 9252.5
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID 14646093 9874133 8622096 2543457536 223176544 482132192 70020224 194828352 79165840 190554352 94563112 243059904 14621960 97953584 80634888 517385120 322087 118139 131961
2-AMMONIO-4-[(2-AMMONIO-2-CARBOXYLATO-ETHYL)THIO]BUTYRATE 3746294 3554835 972839 74785 1709677 24372632 9269694 24365144 5645850 1797103 3134087 6379364 170251 1665445 1057586 99535 11814.4 9201.8 9252.5
N-(4-BROMO-3-METHYL-PHENYL)-3-MORPHOLINO-PROPIONAMIDE 9281571 1317378 1492123 1068193 8697921 9095374 10320839 4718760 8149129 7104115 1889102 11077235 3793186 10578991 3236305 2330671 8167920 1964843 1853757
L-SERYL-L-VALINE 30205482 9624085 4415936 21321994 11110891 32679058 7327591 16638507 10345606 98073848 14717508 28117118 44361688 43047568 5544045 54665032 25607 9277 9252.5
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE 766636 8324 83835 448418 259086 8324 8324 8324 87910 85309 8324 94550 8324 8324 295885 8324 11602 8324 8958
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID 102810224 8272092 91284880 44950972 19974408 73967200 12707000 3258272 56420500 4859178 31034184 7277806 86720584 340372192 32152482 199837456 4521162 317423 177030
25-HYDROXY-CHOLESTEROL 98696392 62774112 55781128 14860324 31286688 48527748 13069584 25926402 30364696 9559736 268753760 82393016 2441069 14431546 44919776 17844226 93284 136496 11773
(2S,8R)-8-HYDROXY-2-[(1S)-1-HYDROXYHEPTYL]-2,3,4,6,7,8-HEXAHYDROCHROMEN-5-ONE 1590652 3656881 827573 5237494 2103072 5614203 2886884 3383339 4419092 9598261 4005432 130015 5605702 5468057 2809889 4475963 155609 130015 297830
(1S,8R)-5,9,9-TRIMETHYL-2-METHYLENE-BICYCLO[6.2.0]DEC-4-ENE 5762420 46206 836580 4835029 21681412 15701641 3472351 1074109 19647190 2141208 14633175 5949001 73183016 107072240 10306968 14403129 179948 46206 59687
4-[2-[[(1R,2S)-2-HYDROXY-2-(4-HYDROXYPHENYL)-1-METHYL-ETHYL]AMINO]ETHYL]PHENOL 5658 5658 915105 33169498 5658 5658 1223351 1296822 1470066 400924 5658 5658 1366995 30611 59933 5658 15370 6736 5658
24S-HYDROXY-CHOLESTEROL 129502936 83518208 71084272 20852058 42195736 70545616 150737984 37726340 42902992 13958948 355566208 115851016 60605284 21709570 67633472 24877028 149467 382470 156989
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID 10216926 2146068096 2085368 14048644 6770943 6404567 4458728 2254289 3276883 1688471 1355942 10653916 31731196 13318878 31923380 3010439424 1369597 853615 382162
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID 555010 452771 357387 5932817 13495104 4075821 4458030 321722 42264928 4786749 3206973 6230726 1111842 1616846 15988802 1473587 105432 410476 235128
(6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-1,6,10,14-TETRAEN-3-OL 488233 2780833 571103 275526 52309340 1187900 241696480 9341 59766636 897557 545957760 1466132 12465978 641524 18781628 195651 13506 9201.8 9341
1-(1-ETHYL-3,5-DIMETHYL-PYRAZOL-4-YL)SULFONYLISONIPECOTIC ACID 17998764 8617004 468138 1962961 1247993 5361819 13302781 31087346 13860069 890374 22523576 5124834 238716 459780 683524 2487217 74253 71961 9252.5
2-PHENOXYPROPIONIC ACID ETHYL ESTER 928626 1651887 549286 521350 30422568 152740 2348208 1058176 1050731 835532 152740 152740 2231956 2825354 3055458 152740 400013 670507 491581
(3S,5R,8S)-2-(BENZOYLOXYMETHYL)-8-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-9,10-DIOXATETRACYCLO[4.3.1.02,5.03,8]DECANE-6-SULFONIC ACID 6937913 2021777 194238 4027515 1696866 2601306 1591440 1989287 3132226 5255415 5705648 10293595 913375 961439 3892050 506847 49633 11697 7119
2-ETHOXY-3,3-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-5-YL METHANESULFONATE 23179 23179 584393 23179 1104996 23179 606111 23179 1139314 185747 1275526 23179 23179 23179 2381982 23179 11814.4 9201.8 23179
BENZYL BUTYL PHTHALATE 1256429 98501 12624482 617545 1612881 11776147 1635765 9124355 13311123 1213992 22574198 15592291 98501 13793786 12266699 10997970 117109 98501 811501
2-PYRIDYL-(3,4,5-TRIMETHOXYBENZYL)AMINE 129279 4616825 60759 12263933 271500 2520699 1479583 3585491 235940 295493 247642 2758297 106139 1486906 12533661 2878769 14949 9201.8 13588
(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE 733867 527575 2503295 10080372 478477 3613145 4686977 462044 14402762 10700401 4093563 3759129 461611 818194 1129040 2002096 124609 58219 37376
2-[1-[4,5-DIHYDROXY-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACID 66344368 17681154 376302912 90420344 6177964 202408288 3234580 43192068 16140749 6357462 1310535680 450472480 3554400 23930440 2011489 12041656 775208 440703 9252.5
ETHYL (4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOATE 1011730 58859552 873518016 46414956 1191853 1001702 346218 1814841 2351857 1485511 1479198 2564874 600929 3644529 773890 2204487 119434 109604 218018
(2E,4E,6E)-11-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-UNDECA-2,4,6-TRIENAMIDE 16761611 432378 880231 15328805 3106109 42096376 49192844 187253520 90695032 287485536 30439180 59128484 5013764 12188770 24538268 21372256 22568 24736 38870
(2S,6S,10S,15S,20S,23R)-6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.02,11.04,9.015,24.018,23]PENTACOSANE-10,17,20-TRIOL 838546 1479345 531003 47343040 938630 15810855 6562 25002194 1859831 104503160 809083 43430964 2921363 6562 1069135 5323735 142806 214641 6562
2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]PHENYL ACETATE 273432 687141 430151 749603 1254644 2209324 80148 2613993 7758460 8638209 15008307 80148 216336 13244787 168303616 216325 80148 90371 192004
4-[(E)-3-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]-4-HYDROXY-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE 3152737 294123 2492012 1590078 585016 3702131 1617529 1350208 6552531 1572089 11879116 2351648 894915 316969 22294934 5659102 1379581 741463 894920
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-[2-(4-HYDROXYPHENYL)ETHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL 88889024 1847494 2524994 3371496 26230740 6150793 756560256 777494 153145 691966 3693399 4284308 4239670 375814 4496357 8065893 12021 9201.8 12297
6-(6-AMINOHEXANAMIDO)HEXANOIC ACID 927846 927846 7764917 128412488 614538496 64661984 7976791 6074229 12894081 61781576 13336701 14580695 6069199 4782632 6637726 4574969 22830924 7357863 7978453
PRO PHE 20109512 9738380 230043 2502707 3355068 5668420 4735385 10655354 637931 11758194 1918949 1786933 4628523 157156336 11267821 6257353 18090 9201.8 1059
OMEPRAZOLE SULFONE 195123328 42696900 485345 1697623 55438 536176 24943870 2113730 962037 1120843 826285 109433 202667 58567 202318 678045 11814.4 9201.8 9252.5
(2R,7R,8R,9R,10S,20S)-7,8,9,19-TETRAHYDROXY-2,6,10,17-TETRAMETHYL-6,17-DIMETHYLOL-HEXACYCLO[12.8.1.01,14.02,11.05,10.015,20]TRICOS-12-ENE-20-CARBOXYLIC ACID 1346017 1611048 230003 249152 2440434 847124 585351 2561450 11107231 6481153 25072364 5665573 7026505 198791 1756648 135441 19516 11509 11834
1-(3-AMINOPIPERIDINO)ETHANONE 146902864 35001968 248606912 28581276 217687856 29112094 28526978 46863932 67052380 5530947 2889984 56337024 10383220 27931190 6588872 676096640 680469 364540 298096
N-[3-(DIMETHYLAMINO)PROPYL]ISONIPECOTAMIDE 13953835 15379879 3707654 81935704 17066518 32293626 31897804 26575700 83421648 76851960 29317016 91722008 2825518 27752650 58121664 62453480 755286 463941 263676
METHYL 9Z-HEXADECENOATE 8291539 7460587 23059274 72535680 4683298 569416704 105235848 13301211 144021104 13053432 4464288 51555772 4450218 1329975424 1689866 83897288 624779 401872 1048765
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONE 2276625 604055 4875716608 3053001984 9270166528 1237347584 17752280 1119222 1883963 3177944 1585040 257272 390773 202391 195270448 372858 1897186 201449 5858
2-(1-HYDROXYETHYL)-4-(2-HYDROXYPROPYL)-2H-FURAN-5-ONE 7688914 338644 431045 4407924 2043903 2055611 4474671 2391693 2217995 10286749 86025 4784961 1624040 2084085 3763021 1426548 253778 138602 277670
1-ACETYLPIPECOLINIC ACID 10967739 11511568 9131501 17315670 43844504 8093932 32241092 53187348 44084636 38804880 18505486 63398484 1756367 8092719 21787822 7289468 333482 189352 156300
PYRROLIDINE-3-CARBOXYLIC ACID 5768176640 1963211776 23709790 480464352 474592608 225701152 18709200 106272416 44682260 96192904 6089274 1537395200 10386300 271601152 14952424 322590560 4662639 2823620 1245038
2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATE 1417339 127062 47968612 294184416 277360 117325368 141443024 869159 366923520 2217043 936521 830480 272699 618073 603584 405431 423855 97859 260753
DEMISSIDINE 61234832 8623445 3016751 18587 8665685 2724788 18068408 28271828 7277027 196028400 41456912 736865280 367849 20957906 22491040 910753 11814.4 18587 9252.5
2-AZASPIRO[4.5]DECAN-3-ONE 7602365952 127641320 9145478 310174976 313243360 78965520 9145478 90138880 9145478 135277680 284291648 62968512 275939488 70056264 85659536 95408672 11814.4 70388304 9252.5
(E)-3-PHENYLACRYLIC ACID [(1R,2R,3S,4R,6E,10S)-2-HYDROXY-3-ISOPROPYL-6,10-DIMETHYL-11-OXABICYCLO[8.1.0]UNDEC-6-EN-4-YL] ESTER 4534137 1538296 8643302 2146421 10856112 119307304 207753744 505288 24756102 7800501 15640137 6232244 7290619 3923801 1182624 6461429 139150368 865511 236123360
(2S)-2-(2-AZANIUMYLACETAMIDO)-3-PHENYLPROPANOATE 6260255 3952476 446005 2520064 7265609 36434448 7188512 19406574 3064803 23482194 17719430 18088888 68401544 54921268 17225872 16918822 163405 155988 63203
EPSILON-CAPROLACTAM 3580256768 4041608960 551878528 6129450 5507683840 49765652 1117443840 4292585 1071714624 1161116672 1355116288 4708676 2394313216 3407469568 1537668224 3478216960 767128 1090543 7116305
2-(2-CHLOROPHENYL)-2-(2-KETO-4,6,7,7A-TETRAHYDROTHIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTER 273631296 63646140 31653 6541 115832 6541 6541 6541 6541 6541 6541 341614 6541 6541 440620 6541 11814.4 6541 10294
MEGESTROL 5970690 15882117 89645 6298947 14329062 4708843 9555559 118151 10679282 7673665 159793040 21485652 24554766 11403318 31977674 5234754 202919 234754 7950
4-(2-KETOOXAZOLIDIN-3-YL)BENZAMIDE 1003026 8775913 493925 65847196 2131164 354089408 1165413 100981488 10312005 21591908 1170504 172407040 648443 59431416 12707759 12605324 2541264 207706 258913
(1S,7R)-INDOLIZIDINE-1,6,7,8-TETROL 2344163 8964287 2125314 2647686 12537070 3780241 16173047 17008754 107311232 5945455 17988544 34931432 44909744 925901 3046706 487488 445269 496547 9252.5
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 29163066 31793148 4310845 59335512 19865556 51998228 41556512 60377748 25134502 35324696 206971 55171996 14490981 17276970 14772774 54809492 23690 11429 9252.5
17ALPHA-HYDROXYPREGNENOLONE 52734 978710 544122 9904324 137568 8040708 11003686 375739 11654294 3249379 566770 590748 52734 1010008 3094919 205267 149479 110110 52734
TUBERONIC ACID GLUCOSIDE 19263754 19347832 122021 122021 10853629 542917 35837272 7828327 244931 285941 2706645 929673 519143 173302 1065556 237639 11814.4 9201.8 9252.5
2-MESITYLPROPAN-2-OL 4873415 2057377 1004092 7915975 31189046 112823784 5250502 220195 19244632 1383298 5415878 44560968 351885 15767191 30518608 707234 169867 236096 123206
(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOIC ACID METHYL ESTER 342358 5886301 271870048 3116204800 8487176 2401905920 1998589824 1255357 3168091392 89195536 2664853 1942845 143156064 2945723 206889 216439 43807 20422 13754
(5E)-HEPTADECA-5,16-DIENE-1,2,4-TRIOL 1417339 549974 48347940 296503968 271227 117811232 141832416 808498 371143328 2208514 936521 1096709 554108 47890 603584 229609 2743134 1174240 605574
2-CHLOROBENZHYDROL 10038355 13296941 7485 110860 7485 7485 131242 7485 119717 7485 275048 7485 108211 66677 7485 7485 11814.4 36646 7485
2-(2-KETOPYRROLIDINO)ACETIC ACID 5469416 3749395 247196 292253 1571771 6548923 883877 4049510 3734900 3224798 2129589 3789344 3046850 1599718 3682910 1938867 2291915 1887085 1134064
(Z)-9,10,11-TRIHYDROXYOCTADEC-12-ENOIC ACID 5412948 4245468 1835227 35030736 8153013 17980774 5892775 34304380 14353052 6265822 130819776 4710648 8598797 5292477 8506664 48849376 177373 182243 548105
MYRISTOYL-EA 18247012 20600498 11352475 4297410 25074542 18915298 9346832 3299626 19076966 3126941 35332516 25413028 122869504 5617161 32002282 4896083 3318488 2497001 2515990
N-[2-(1H-INDOL-3-YL)ETHYL]PROPIONAMIDE 2184998 3681777 8884921 16694906 4713571 2459643 28152112 8677301 24008142 94488104 43352684 2613122 745032 1134623 1158974 14715215 227914 82886 30214
(3S)-5-[(1S,8AR)-4-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-1H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID 7459888 13310735 132008056 457716896 22865970 13042823 1529941 9500615 3311888 80941080 16972536 9478131 35550572 3755239 2112942 1572611 118956 59736 211508
5-UREIDOVALERIC ACID 103981416 43632148 48480692 72818128 18697652 90205600 125999240 45274820 59946760 103507792 73210632 95643048 31288264 35093824 617484 78202648 3436875 324049 282201
L-VALYL-L-LYSINE 4335374 11661354 1867074 6411406 6045516 8344273 21168040 2974292 20967680 45694052 13649248 53940348 92763968 61672356 13899401 1370374272 17799 9201.8 14780
2-(1-ADAMANTYL)ETHANEHYDROXAMIC ACID 181521248 9695751 1041767 1816681 1868853 1252281 2120220 5143369 2800474 3935465 1648300 2307223 2488001 6579343 7433747 2865740 3760978 1851387 1315000
PENTAETHYLENE GLYCOL 146134096 336762752 21047784 50610772 69473464 72406856 57225856 55036244 30408670 16972086 40749228 56320240 74033912 39264372 19317086 206147136 20317696 23431194 12538434
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHAN-1-OL 2275143 197905 267158 4720140 4431258 8387083 2706021 2210341 9155481 301890 791760 6690935 479824 418880 134922 813393 846730 461873 461671
ABSCISIC ACID 227444 1533821 16816928 37850912 90149312 5668247 10726295 2222537 105563992 5954769 5163530 1731173 5926753 3570984 2479206 1706944 56564 116744 9252.5
SULFAMETHOXAZOLE 168481 96098328 62874 11424 11424 2138784 38549 120545 11424 97734 11424 779923 51903 95668 2281401088 11424 11424 9201.8 13191
6-PIPERAZINOBENZO[B][1,4]BENZOTHIAZEPINE 246317 114964 44389 44389 44389 457019 44389 44389 44389 44389 44389 44389 44389 44389 62538320 43980980 11814.4 9201.8 9252.5
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE 65487652 86346312 573845760 1070333440 177885376 351185216 106611440 129602848 214318224 196354112 137594736 188991184 1191413632 542843392 44628008 61347196 2181555 37853 286729
2-METHYLACRYLIC ACID [(3S,4R,8R,9E)-6,14-DIKETO-10-METHYL-5-METHYLENE-7,13-DIOXATRICYCLO[10.2.1.04,8]PENTADECA-1(15),9-DIEN-3-YL] ESTER 12986168 5108208 1614176 12977 46542704 37946232 1666764 392502 9466053 5221828 24657786 339549 5875142 11135 8250046 138384 11814.4 11135 9252.5
1-QUINOXALIN-2-YLBUTANE-1,2,3,4-TETROL 335535 597939 15851542 1037572 358506 2447950 343347 140406 1872791 1241029 1725300 870582 301273 60847 595530 3403702 81694 56425 14494
ILE PRO ILE 842372 268830 293544 8300501 4609693 12009565 7537299 12003974 16003852 33314184 20525644 37444596 17492544 20060824 1268482 5515805 286616 183809 61497
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE 1597498 4335291 779257 2039832 4351858 6539131 764481 1194237 5320035 3529607 4216635 606067 8333257 1172636 3347694 338329 572919 566433 178745
(9Z,11E,13E,15Z)-OCTADECA-9,11,13,15-TETRAENOIC ACID METHYL ESTER 13840559 1328028 12284994 163500480 15913362 70716824 41638280 3123470 126383232 5446421 7711337 4325146 333102 52836216 19358138 25114366 140840 98823 217847
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID 38199280 19286920 16958226 30939332 18114970 26633792 81539272 32809542 106712680 28715980 13701551 48580092 87167248 17716854 18660100 53143604 4922536 2674720 1116983
5,8,14-TRIAZATETRACYCLO[10.3.1.02,11.04,9]HEXADECA-2,4,6,8,10-PENTAENE 3268 1164186 34157 1652899 3268 1591468 4234915 2427365 83010 569283 77476 8446485 3268 43326 92837056 23623194 592349 81548 30150
BENZYL-METHYL-(4-PIPERIDYL)AMINE 5854675 3542970 6414198 4306976 2111036 2574656 4061543 3038579 4824612 3915441 10359864 7001973 24032630 11585397 7109215 10247427 1590665 814140 6529110
2,6-DIMETHYLISONICOTINIC ACID 173740 311083 22566138 4599184 538288 691642 8292762 13298363 17191646 12898056 1402391 1002489 1896821 2382730 864811 436923 210540 215225 9252.5
N-ACETYLORNITHINE 234039344 207077344 62428768 195005808 329898528 419552608 21360426 272118336 174828160 499825344 123041016 371486592 237036704 372131712 112897264 350727744 47962 34529 31238
2-HYDROXY-5'-KETO-1',4,4'A-TRIMETHYL-4-VINYL-SPIRO[CYCLOPENTANE-1,6'-DECALIN]-1'-CARBOXYLIC ACID 8109479 2210147 260986 1736812 543551 18823674 260986 5417218 951771 4093698 16242591 3860361 260986 2049475 4584925 7146788 1046405 407910 882560
2-AMINOHEPTANEDIOIC ACID 722898048 170572320 60332244 101769392 541593920 995532992 325087744 545192384 673852032 449539104 1975632640 1117782528 121964688 224357728 552806720 196477840 427983 606562 87103
SOLANIDINE 57621820 1635317 1803943 46984972 150395344 36986872 39248748 721973 138009248 13145029 984119424 52409460 2123773 14353811 78065016 737032 213665 386045 13575
L-PHENYLALANYL-L-ISOLEUCINE 28050790 16290498 4502193 15978171 22920700 59068912 30945592 19038274 31923764 156493968 49673264 34668176 105895248 287242496 34019864 41639432 2223174 589919 141532
5-METHYL-4-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN-1-YL]BENZENE-1,3-DIOL 12671415 4018417 3700185 8279184 3258817 14236375 8912829 12678685 14395098 2062771 22360482 17479842 790413 1471298 7349554 11973612 503856 335644 925163
25-HYDROXYVITAMIN D3 245570576 13570854 14935311 31069978 81237128 103868648 12276634 17199828 39805808 2331245 1282689664 215445760 14634123 9857692 59715548 32364454 38865 14560 9252.5
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-DIHYDROXYETHYL]-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE 2457087 7439586 9784944 621134 13629198 1000695 10785211 6355410 10484873 123000 14625902 10160388 4210959 640329 19147290 3945282 11814.4 9757 15942
2,3-DIHYDRO-1H-INDOLE-2,3-DIONE 4859261 6823183 3068866 55189236 8360501 101325184 6390716 24681484 9085715 13017299 27020032 16142746 4595813 42242752 4352686 56945856 682426 766595 174945
METHYL (4Z,10Z,13Z,16Z)-DOCOSA-4,10,13,16-TETRAENOATE 5362411 2290160 27662854 261284176 3262647 172189664 100386728 1543601 294980768 6469707 5322423 5832841 10757708 63010 4135426 1235559 131022 108241 28279
(9Z,12Z)-OCTADECA-9,12-DIEN-1-OL 187005 219210 9039021 73221800 84255 71861216 32974824 185370 101472432 2442540 225605 706575 353614 98705 326687 354111 10528 9808 9252.5
L-PHENYLALANYL-L-GLUTAMIC ACID 955716 452108 237925 3801362 27616226 6039470 1638291 3584063 4496721 3322249 1552436 3892093 15364614 40907952 156856 1957726 30822 16101 9252.5
4-HYDROXY-4-METHYLTETRAHYDRO-2H-PYRAN-2-ONE 4649982 3836347 1069560 2017900 4842912 7817162 12021718 2580925 14621962 7707388 6264075 10243832 1509682 2924018 4658355 7575680 1326650 861234 735959
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID ETHYL ESTER 1095795 764461 7763559 5466859 2192995 3410664 4183825 1092231 1468912 19249 1731282 5397962 1184429 5950347 427663 3677215 4623 5104 15893
2-[5-[2-[2-[5-(2-HYDROXYBUTYL)TETRAHYDROFURAN-2-YL]PROPANOYLOXY]PROPYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACID 57957336 21847054 8841611 52167232 30540758 93530912 62497108 18885510 26291764 31463684 25222010 24315928 25530134 57979356 34620752 38931596 969451 525788 335782
(4S)-4-AMINO-4-{[(1S)-1-CARBOXYETHYL]CARBAMOYL}BUTANOIC ACID 6426016 3596062 1646138 8419528 10860586 28054388 15176962 23104160 9799704 21829104 12422921 52788028 64578384 74199784 5652610 40477616 260367 130080 67255
GLYCYLGLYCYL-L-PHENYLALANINE 2110381440 2145902976 270079072 3261171712 8282558464 3582504704 5068665856 1272558080 5901036032 2745187840 1516966144 4326374400 13482745856 6129673216 12147122176 3012187392 369847 550888 81860
(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE 4950085 19999 4517445 6617310 2221690 36129028 9375527 49327556 53708092 529718720 45930392 117090664 2132270 36522760 23621490 47158604 11814.4 19999 9252.5
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID 5171076 694665 36169328 28170536 38249132 8851849 30050708 113511928 10845020 26411874 8926696 14191073 44058480 17582654 4793355 33734820 21473 15755 9252.5
2-(4B,8,8,10A-TETRAMETHYL-2-METHYLENE-1,3,4,4A,5,6,7,8A,9,10-DECAHYDROPHENANTHREN-1-YL)ACETIC ACID 448078 79939 12401385 97384944 923168 76691960 77617616 1684434 199802880 2269562 849361 484138 640541 378918 740222 226131 206101 208362 78375
N-ACETYLHISTIDINE 5774703 16638396 3757754 131941928 62327988 43067120 25313304 24882700 25651830 24508432 33743568 74872800 28224088 11994533 6981739 41457988 53460 68892 195891
(4E,6Z,8R,10Z)-8-HYDROXYHEXADECA-4,6,10-TRIENOIC ACID 14439824 16606577 1116282 258500 5906219 2574948 12465657 4260590 27116050 24595014 89557912 49298876 38956400 9832885 2464444 11813 17821 9201.8 11813
LUTEIN 32348672 5303921 304471456 227659376 58680532 107969312 167956368 12740476 64799824 14194246 39743944 18342384 17759840 2274560 7550534 14393039 14770 8001 14873
(2S)-2-[[(2S)-2-AZANYL-3-(1H-INDOL-3-YL)PROPANOYL]AMINO]-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID 7179311 1980001 8986243 4224864 6721161 17790804 113497448 47987744 13155098 9616865 20565752 5950171 1637613 2629935 4544136 2603676 24940 25430 9252.5
7,8-DIAMINONONANOIC ACID 853329024 21172202 2569118 5797980 4997818 1976188 2636126 5045007 9043535 5569666 1016372 1343614 20559396 2981029 18095388 1437966 7402971 601134 98370
2-AMINO-3-(1H-INDOL-3-YL)PROPIONIC ACID METHYL ESTER 65576812 16205411 856584 1192891 15469451 22493596 79761760 136045232 7233988 14688244 794320 3371303 2380333 1559060 106583 6873896 731624 678142 9252.5
3-[(2Z)-2-[[3-(2-CARBOXYETHYL)-5-[[(2S)-3-ETHYL-4-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[[(2S)-4-ETHYL-3-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-PYRROL-3-YL]PROPANOIC ACID 3572006 21183220 3663496 4179493888 3231673 10198563840 1752199 5623330304 148861328 2254119936 348698 3209476352 1453536 106891928 476437 948096704 289965 66660 9252.5
5-(4-FLUOROPHENYL)-N-(4-HYDROXYPHENYL)-1-[2-[(2R,4R)-4-OXIDANYL-6-OXIDANYLIDENE-OXAN-2-YL]ETHYL]-4-PHENYL-2-PROPAN-2-YL-PYRROLE-3-CARBOXAMIDE 1675846272 462841120 228976 3731 570933 287575 227243776 113083968 628069 2262783 295001 231305 125392 1417119 3731 3731 3731 9201.8 12772
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,3,5-TRIHYDROXY-1,5-DIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE 16704516 34598876 46025 15919596 665340 272590560 1615720 2307212 2440823 139782400 2868058 1220771 58276 62109 1396369 130393 11814.4 9201.8 9252.5
(12Z,15Z)-9,10,11-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID 5260485 3111157 24250 9321481 2064242 2231120 16252425 2428740 1161871 2382584 2642439 2311230 409395 3830186 5040710 6779427 24250 85651 32074
LEU-PHE 15653517 9523515 4502193 8018949 19602086 25169564 17824098 21794562 43411468 173154416 28620838 13501347 56792272 361103744 21609828 40600964 2223174 714133 327108
(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-KETO-5,9,13-TRIMETHYL-TETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXYLIC ACID 3057458 5703604 6321813 365073408 9584770 5210278 11184036 4397844 1714126 41482196 5737461 19064036 10941006 1353361 14483572 3223205 481729 212333 327791
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE 100021 495252 100021 100021 579202112 701707072 233100 100021 100021 100021 100021 100021 100021 100021 100021 100021 11814.4 9201.8 9252.5
NEOABIETIC ACID 7459888 6737210 3536581 25559154 13723906 5922260 1529941 1180198 4078021 25981228 26557512 2997228 35550572 4124278 7111534 2793137 142370 167608 37223
(3S)-5-[(1R,2R,8AS)-2-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]-3-METHYL-VALERIC ACID 3415386 1093231 4682027 5435950 2102288 13270660 2146840 4799438 14498667 2677401 15101199 11534803 352061 807138 7287351 2845578 284214 316564 260897
4-[2-[(1R,4AS,5R,6R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]-1-HYDROXY-ETHYL]-2H-FURAN-5-ONE 70963056 19917996 15971329 6913042 2403839 2778839 2043264 5877130 52505368 21286770 3439032 26162230 4395856 30706418 11130311 19298404 11814.4 9201.8 9252.5
SULFAMIC ACID [(2S,6S,9R)-4,4,11,11-TETRAMETHYL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER 168258 234049 113993 7045544 2465340 672623 420645 1864698 1082234 17250742 2423360 253384 1016255 534039 4262439424 4770423296 11926 79658 9252.5
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-3-ONE 21497516 2961304 87535 1489696 962204 607507 33656196 121679 191953 458995 16141670 17447094 29915 61222 82079 140891 17345 11123 29835
L-PHENYLALANYL-L-GLUTAMINE 9058127 6076918 801904 1284479 5750113 7207582 5890834 6896940 11425619 11555227 6319906 9496627 58487508 96734320 5575304 5947423 30265 9142 16776
N-ACETYLPUTRESCINE 8733808640 9494651904 1245280640 15510151 12645020672 147759904 2764683776 53335684 2564845056 2603459328 3231043840 54428428 4610500608 7965024256 3854467072 8190454784 3284533 1565346 3384657
(E)-3-PHENYL-1-PIPERIDINO-PROP-2-EN-1-ONE 2325171 59302 63959 229807 195743 383806 59302 59302 1356570 15156713 1876950 1479902 59302 712164 102064 252765 270019 133947 213882
8-OXO-NONANOIC ACID 1628401152 156798352 1007351 4253823 982489 2141947 2258188 2602320 2082670 934712 573786 2352385 760144 498027 318952704 1333616 65730 202760 329524
DEC-9-YN-1-OL 1547438720 650826944 212603200 2993454 824072064 1970484 756245696 2184438 973779648 9440013 1288136704 556216 153056384 3272718 710543424 1047381 27527 15069 24828
(9Z,11E,13E)-OCTADECA-9,11,13-TRIENOIC ACID METHYL ESTER 111938496 7358304 202416096 169707408 206042944 646453056 534962720 23672408 337209824 27312404 32040284 17198916 1933873 430397472 53234080 229048896 354869 468050 446314
9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID ETHYL ESTER 9199 9199 85092 199141 9199 1780088 112892 93497 389099 742102 248499 9199 261116 246435 820752 295927 13314 13701 9199
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE 4590599 3819566 65365 419815 11231358 1631 7754841 1631 5202408 3474005 128862544 1030160 19199404 8549143 24217218 1631 1631 6024 11268
LINOLEOYL-EA 8929293312 1339524224 688970304 174086080 5975329792 1242320768 2614944256 10991135 7286872576 365057344 13722183680 7878412288 3969762304 2149739520 13625694208 1079368448 674004 903567 171071
O-TOLYL(2-THIAZOLIN-2-YL)AMINE 60870 60870 310737 309529 60870 60870 158632 60870 60870 60870 409089 60870 363865 240028 445708 1153999 85351 60870 164334
1-(3,3-DIMETHYLNORBORNAN-2-YL)PROPAN-1-OL 30706790 10264367 3859491 26181876 7092138 21916976 2256930 6106548 20668310 4068443 9184918 508208 26890094 5829012 6300032 312206 157037 101101 310377
L-VALYL-L-VALINE 520932480 102223008 69759424 849530752 136164256 771385280 150187136 143921104 238750704 1969935104 705533696 636988096 224087504 779799488 108669064 776888960 200248 60714 37471
2-AMINO-5-OXOHEXANOIC ACID 5423086 1395206 1395206 17391342 1395206 46528128 1395206 48575440 1395206 1395206 123638424 49170360 1395206 10484045 1395206 1395206 3951162 9201.8 1395206
N-METHYL-L-ISOLEUCINE 17844328 29627864 605027 17871052 20363730 2585173760 14818252 5447597056 16718271 86809992 25799472 398054464 11032818 13026545 13528559 6231839 9740946 141486 196278
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-METHYLOL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-2-METHYLOL-6-[(1S,4S,5'S,7S,8R,9S,13R,16S)-5',7,9,13-TETRAMETHYL-5'-[[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROFURAN]-16-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 133036328 142675440 1630781 99680 31119846 739543744 925869 4419802 12831972 2336036 3750581 9554330 27417588 968316 60702100 31424274 18497 6014 11846
(E,3S,5R)-7-[4-(4-FLUOROPHENYL)-5-(HYDROXYMETHYL)-2,6-DI(PROPAN-2-YL)PYRIDIN-3-YL]-3,5-BIS(OXIDANYL)HEPT-6-ENOIC ACID 3648434432 1930228096 126231 105747 155786 1433 298374848 1736854912 2000480 1433 128910 135517 20188 30707 1433 21212 11814.4 1433 9252.5
2-AMINO-3-(5-METHOXY-1H-INDOL-3-YL)PROPIONIC ACID 68359400 33921864 372379 202372 1526044 3175115 4337049 7847860 314546 1995024 172949 990406 1493828 135154 149713 589942 11814.4 9201.8 12690
N-PALMITOYL GLYCINE 23455396 206790192 2755673 7104379 159452768 135308256 36210988 33604016 57053596 537980 28119256 220635392 126443992 7836899 24884568 595404 246321 204238 637647
2-CYCLOPROPYLACETIC ACID 16304784 46247108 1484148 7086993 52427248 22617044 49966196 44582544 52478148 23139968 13048486 9335802 27202710 15028524 26409368 8357476 3795619 4394972 261107
2,3-DIHYDROXYPROPYL (9Z)-HEXADEC-9-ENOATE 52851180 62640060 43844548 13902293 15027149 542713536 16696175 3500267 127091560 16521262 139995920 199889632 19897280 250369072 5625276 5997691 609599 78239 690272
3-(1-HYDROXY-4-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE 2426145 646757 3558900 15355028 13486257 18924184 4987837 45106364 39789796 3207209 84340464 36241168 3810857 24742314 29560360 21288192 413014 282780 263589
GUINEENSINE 50882676 1676275 2046981 36504260 6396423 62402632 137603888 451422784 157084560 531568992 54682980 135235136 12604290 32361766 21438692 57541664 40475 10300 15966
(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2,4B,8,8-TETRAMETHYL-2-VINYL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-3-YL]OXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 429733 517932 187022 332798 187022 625125 41007380 4625072 26105676 3331783 6716813 1617261 3641511 1477044 3109755 828527 11814.4 9201.8 9252.5
5-(2-AMINOETHYL)BENZENE-1,2,3-TRIOL 6375280 22553326 446142 2045088 1319448 2123616 3380990 1422756 12012993 2834217 3977961 2085639 464704 4655397 9417634 1769052 69273 174503 168168
LICOARYLCOUMARIN 16861 300652 1245204096 785097152 3020894720 139397856 304932 88874 161630 172309 108096 16861 16861 29806 9545569 16861 27742 16861 9252.5
CROTONIC ACID 4310495 3171421 361950 416505 136085520 12518593 3012627 40789484 2154947 99624368 5066879 1305689 1566230 153405168 1952535 1797243 5299332 4298173 97425
3-[3-[(4-FLUOROPHENYL)SULFONYLAMINO]-1,2,3,4-TETRAHYDROCARBAZOL-9-YL]PROPIONIC ACID 345659 362359200 221420 680025 4016371 7323146 20414426 21543686 1674493 960634 11362711 15374005 290593 1183610 675253 914951 39963 43822 34430
ISOQUINOLINE-1,5-DIOL 25673492 8342372 2495130 35824148 11171789 39845676 13061819 46105760 82784728 23966156 29240322 75353592 4082612 6687291 28305612 32061326 206805 1116126 1256103
ARACHIDONOYL-EA 29076320 28312470 26613374 13120824 34718152 8520183 15414146 1276275 30294014 691011 13081024 37295844 25365618 3235278 10012356 20075462 70328 88033 12193
BIOPTERIN 6344637 350746 914143 4386930 4163707 11477308 5861218 11375166 1715525 147340 4137160 21462210 859761 222023 3772035 13574131 24369 9759 9252.5
N-PHENYLACETYLPHENYLALANINE 142030 556093 10600203 1289467 15619693 1063577 16407908 1069894 14795599 11855806 9003030 725184 65629544 7433785 24430362 7826582 13713 9294 9429
ALA-VAL 182600128 216543648 2418672 1090986 113482600 711714 46735680 4813244 16867320 2305210 7295118 4698430 14283527 2216062 171414880 30265740 11814.4 9201.8 9252.5
3-METHOXY-1-METHYL-4-QUINOLONE 957957 15044700 665309 193636384 1856724 116478504 1931191 21963414 3104926 45582844 809082 488865824 5312990 6192894 2729028 35391544 170979 334265 194061
2-AMINO-3-[4-(CARBOXYMETHYL)PHENYL]PROPIONIC ACID 7097218 2371007 338116 5804297 2712089 11211479 17061240 8335887 8316654 9499981 4081420 3399901 21439006 14226336 62007524 1452646 55900 152907 89747
N-ACETYL-BETA-ALANINE 10588483 30679548 6950697 10754408 20616846 12251210 8862084 27233594 14628557 5049058 7150042 46645796 2584986 8044172 4947077 7747364 3521023 546131 2561116
7-(1-HYDROXY-1-METHYL-ETHYL)-1,4A-DIMETHYL-DECALIN-1-OL 75825 75825 344449 75825 75825 75825 75825 75825 75825 75825 75825 75825 75825 75825 75825 75825 696215 693637 883497
(9Z,12E)-15,16-DIHYDROXYOCTADECA-9,12-DIENOIC ACID 3288835 2035463 2568772 697051840 18177056 191991488 24059836 6302472 31346770 20344206 26413640 21753042 5190372 8388968 22977238 18871322 241872 91346 244317
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID 29650730 473578464 1389270 470869 8356456 5023016 942475 453372 10351345 13314210 1077829 177134 1539064 3382860 19153860608 12473558 13608 5797 26748
3-(ETHYLIMINOMETHYLIDENEAMINO)-N,N-DIMETHYL-PROPAN-1-AMINE 2413213 579136 579136 4379042 1111768 12193514 579136 4788277 1494586 58236424 2208881 10323460 15853007 40848364 579136 111346504 11814.4 9201.8 9252.5
METHYL (Z)-OCTADEC-12-ENOATE 1946648064 573680000 1419614848 1425478656 152908528 25032407040 146100816 600610432 827786688 225735936 443848832 968139840 525124576 21688336384 327326944 864082944 4219959 3387815 4629608
2-(2-NAPHTHYLAMINO)-N-[(E)-(4-NITROBENZYLIDENE)AMINO]ACETAMIDE 10672 10672 25767 10672 10672 10672 10672 10672 10672 10672 10672 10672 1190556 10672 10672 50346 18943 9201.8 10672
L-HISTIDYL-L-PROLINE 67082492 63804672 29720556 18664394 54418044 84180672 20356500 6391074 36695880 29528052 105793816 107426392 140670240 255542752 53878712 64843324 126386 48490 175505
2-ETHYL-3-METHYLPYRAZINE 3044321 263321 599078 39602656 7928094 90715 1296532 41461976 3940075 3162985 17099182 11844682 302766 417795 557053 7447086 11814.4 9201.8 9252.5
DIMETHYL SUBERATE 28548322 7531615 757750 606090 4043698 1246569 1052193 8814586 5171884 1590844 3924512 21776880 293888 1300029 1003510 1091060 793476 290247 151691
[(2-ETHYL-6-METHYLPHENYL)(1-METHOXYPROPAN-2-YL)AMINO](OXO)ACETIC ACID 3311833 1027674 342966 14261330 165996 2053042 5798458 165996 4542722 1307238 165996 1231259 367537 209207 165996 328752 246294 165996 171136
15-KETO-PGF2ALPHA 4460312 2965641 4445975 2957588 145419 1339259 169158 2779028 3927045 523967 2086853 6792491 296449 771634 1556744 5750048 11814.4 9201.8 9252.5
NORFENEFRINE 2970394 1467978 2724202 4290331 9615216 1686186 9967944 37195464 7947314 3865884 12707935 42305132 5164022 12542468 1312644 4703143 348520 138648 404882
XANTHINE 9300217 340099 28253 7263588 26907 175481440 159679 168270256 2020125 64920756 91389 63220392 186952 179680 418564 56823520 14004 8847 9252.5
L-LEUCYL-L-THREONINE 65375064 41173792 4096947 21957838 21498988 122331952 10485725 54640484 34820152 290001504 50382892 44061384 77615520 385940032 10808441 140780896 11814.4 26935 9252.5
3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE 1602877 1163802 286472 1903885 308960 8559944 97518 10848658 570156 3451325 9632982 378347 244507 90694 3561013 2587190 20707 11234 7968
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE 270093632 126562936 1313762560 628691072 95649552 1600557440 103421736 82484752 349005056 247207632 150092608 123682448 130199760 967641216 354894144 1082108032 858664 63636 72354
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID ETHYL ESTER 9589 9589 150349 1538054 743272 3265442 9589 25245458 1381131 505595 1452635 49223784 149547 123956 787990 12239839 10735 9589 12017
ETHYL (9Z)-OCTADEC-9-ENOATE 2816927 2725553 1267301 209621 3511724 11356591 805384 1916535 837172 2259370 853521 10277528 314195 629143360 698688 3277513 358820 180377 504254
ACETIC ACID (5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL) ESTER 797482 6296531 113273496 8360035 436480 2049993 26739192 40155812 45356980 50835228 201710 12000327 840706 107325920 41113504 2606884 556573 9836789 5184310
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-HYDROXY-6-[[6-HYDROXY-7,9,13-TRIMETHYL-6-[3-METHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUTYL]-5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-EN-16-YL]OXY]-2-METHYLOL-5-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 29630864 219795 327587136 1286641 109888480 5351364 490260224 248726 1197627136 6723994 6586361 134956 17296624 134956 21925176 141168 11814.4 9201.8 9252.5
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE 486507296 114118624 24501 1467855 89934 25355 98013944 5729854 263729 109439 300765 22904 313300 298214 132760 154642 11814.4 9201.8 9252.5
L-TRYPTOPHYL-L-VALINE 7078542 3573025 1124731 10974522 8873091 578696 11095008 12485069 1933987 59593224 840772 2493128 8216517 49365488 560409 11842472 15036 11118 9252.5
2-ADAMANTYL-(4-BROMOPHENYL)AMINE 19749850 1518946 26592584 198599024 1514946 207704656 196656432 643228 422727264 3971207 1972406 766317 166689 1697232 629750 510330 162153 180380 154759
N-(3-ACETYLPHENYL)-4-FLUORO-BENZAMIDE 7587423 4387271 40704 105763 73436 232676 17369260 9273365 126579 109301 40704 40704 225435 83636 91238 96909 211100 72306 197750
6-HYDROXYLUTEOLIN 5,6,7,4'-TETRAMETHYL ETHER 4852611 385779 1492216 1783343 37613240 60086576 311480 1607510 31666492 1036912 7414263 223691 359363 675185 14772701 2204806 16737 9201.8 9252.5
L-TRYPTOPHYL-L-LEUCINE 11137197 21031118 1443752 20252988 13275794 12933784 15541697 10260121 35603368 97708080 44086920 30361934 25272972 240672432 8359179 17088940 240369 10576 9252.5
5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECAN-5-OL 39638036 600202 1456054 600202 9219449 600202 364034656 600202 6210518 2053485 600202 600202 160446688 600202 600202 600202 11814.4 9201.8 9252.5
(2S)-2-[[(2R)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID 14172212 3573025 686838 3519489 5094618 8308355 2840830 5417491 9445416 38793284 25921038 9847520 3376806 87245648 7586506 13381374 26478 11118 9252.5
ACETIC ACID [5-(7-KETO-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTYL] ESTER 47124472 9175967 9591094 25789576 11231141 51350196 32306128 6789317 6848699 3165720 21973680 81578104 4937907 633140 2157611 3291163 20572 22804 10480
L-SERYL-L-TRYPTOPHAN 4503972 4284922 768172 2815598 1891441 3321689 8868683 4478421 3912779 6127766 1387530 1319546 4465495 15210607 6883302 3993241 19183 9201.8 9252.5
CAR(10:0) 9089293 6039426 1427291 165083 128460856 78081 79271352 390364 34727600 5132182 54151736 4024 17905792 4024 14569795 129296 92709 43454 300488
1,4-DIHYDROXY-2,2-DIMETHYL-PIPERAZINE 260879200 208415776 33125818 17190064 3138768 1672021 12393915 576395 42463388 715127 257898256 2494119 1119235 15388689 1097588480 7015889 21591 60689 65519
3ALPHA-HYDROXY-7,12-DIOXO-5BETA-CHOLAN-24-OIC ACID 6966689 5299066 30537 2640761 3558424 2679114 1475804 7960973 13341622 8712949 102757880 2997998 232096288 3748725 11123401 4264303 64777 12087 43927
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [3,4-DIHYDROXY-5-METHYLOL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROFURAN-2-YL]METHYL ESTER 9002625 5854883 12350751 4385559 12590185 1599418 825765184 2062657 55949324 1501015 15437568 504182 14638968 9596051 10911694 1449107 265848 116520 117077
PELLITORINE 319854 72261 731426 24412032 72261 9970203 488969 15958843 27473586 2799691264 9394293 38846480 113772 8077702 3363859 17671312 215544 403613 224545
L-SERYL-L-TYROSINE 1937880 1063140 1855712 1555181 2427717 2470812 14953112 4015741 6925761 3481302 7193386 8608086 14078633 87357 937620 2945745 47978 37912 15778
2-HYDROXY-2-METHYL-BUTYRIC ACID 948961 375323 1174109 3388339 8034179 13613750 1116041 7189220 22042984 2379675 8771629 13260977 6957747 4245023 2459054 1479984 3795619 1990163 1113947
(6BR,10R,12AR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10,11-BIS(OXIDANYL)-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 487611 1188873 2721425 4585654 133686 4151917 2124591 9131189 1108461 33971316 4348134 19613024 77523 1363383 1885945 1427769 11814.4 13281 9349
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID 1202514 1942901 532706 14696273 1910005 5190649 4665275 19130886 2013372 4853083 28462174 3716398 22551388 20588162 18785958 2168812 711092 297738 110279
2-(4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}PHENYL)ACETAMIDE 37243719680 22224568320 82783008 48592580 14360384 9852777 4296391 8068428 41321260 9154277 27811500032 29832136704 52967668 11558277 3188097 3797707 6951350 1687626 9252.5
2,6-DIMETHYL-4-(METHYLTHIO)PHENOL 28548322 114456 714359 114456 246892 1077719 114456 114456 114456 114456 114456 21776880 366992 1113774 1560753 2233727 316271 382789 274227
(2S)-2-AMINO-2-(3-CHLOROPHENYL)ACETIC ACID 8941355 17968226 727 727 727 95178 727 727 727 727 727 727 727 727 2636004 727 11814.4 727 5772
(4AS,6AS,6BR,10S,12AR,14BS)-10-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-METHYLOL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] ESTER 3428787 3349345 29259068 137695216 1922222 20350260 17893098 10183189 6927548 41451516 704680 29427236 6713009 2778047 3277158 29424972 11814.4 9201.8 2401
4-(4-AMINOPHENYL)MORPHOLIN-3-ONE 29476512 1335865 988015 8951593 662919 1022983 40733584 8655351 13598129 5325090 2631110 1919054 1652814 12458797 30004088 2451722 22533 15627 12362
15-(4-HYDROXY-1,5-DIMETHYL-HEX-5-ENYL)-7,7,12,16-TETRAMETHYL-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECAN-6-OL 494403 90759 258007936 3159615232 9465028 2362414592 1974881024 1119341 3110551552 85732208 1687531 1263221 430872 1822506 444002 308740 88863 14442 10992
1-BENZYLTRIAZOLE-4-CARBOXYLIC ACID 11843766 5206651 3933786 5294599 5205597 4379238 78401312 39218960 122423944 377614400 1654793 7218004 4212042 2673714 3099618 9388982 356481824 317174048 7879822
(6E)-7-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)HEPT-6-EN-1-ONE 154639 154639 4599839 25960242 154639 31682112 154639 44264056 59124740 986547392 46582020 157088656 625746 12562928 11540034 138335936 424402 154639 240438
(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 238064048 567811584 52553348 17945410 121453144 377987456 188170528 2346950 104094544 87388512 1051478976 822389504 1288009216 180436064 204482400 47459884 360064 158305 24585
2-[1-HYDROXY-1-[1-HYDROXY-10,13-DIMETHYL-3-[3,4,5-TRIHYDROXY-6-[(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL]-4,5-DIMETHYL-2,3-DIHYDROPYRAN-6-ONE 1926350 836113 53842412 5311307 1320372 1579909 5313180 2177411 1279358 4530476 6866686 7291110 911541 333261 222329 492539 11814.4 9201.8 9252.5
1,7-DIOXACYCLOHEPTADECAN-8-ONE 1377741 119283 123433768 121945792 13029020 1547316864 3050410 65026536 63751620 14084842 84510096 189274080 148307744 152902848 54323124 24168576 119283 214213 223151
L-HISTIDYL-L-LEUCINE 11953405 13411853 5713826 4313302 17470966 8626991 14328226 11997965 22536760 61783320 89507504 21831008 197737504 86344272 12673845 18312084 20577 14394 9252.5
TIMOSAPONIN A-III 228807 279989 538023 1048413248 6160094 53921072 7929 3888931 10196204 35769680 14501628 2800174 26180090 779639 2658458 5820794 9795 7929 8676
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDE 496154432 129628736 69143 102322 1574 296449 11574244 18346072 1574 220242 1574 179977 433058 1574 55468 148131 1574 10678 9252.5
2-(PYRIDIN-2-YLFORMAMIDO)ACETIC ACID 305537 806956 2244232 5344049 2119737 1720101 2039583 18224674 1618086 1383103 91879 4189407 2948874 759191 213845 373835 104629 209990 33200
N-(2-PHENYLETHYL)ACETAMIDE 3062531 18498080 1766431 3863305 11413855 1809080 8535768 8985593 220597392 4664826 2814205 20654276 396633760 924724 494738 31895106 398935 102490 206036
21-HYDROXYPREGNENOLONE 232322 358896 589779 156473 269305 164901 3111459 3804787 3327157 59233 54882032 2486389 3127670 1276851 6952011 782879 12056 10830 9252.5
1-(7-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE 957957 1853981 665309 194048992 621946 116362872 310930 21963414 446928 45628344 4217136 489396896 196637 2739780 2729028 35384032 170979 226754 194061
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID [(2R)-3-[GLYCERYLOXY(HYDROXY)PHOSPHORYL]OXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]OXY-PROPYL] ESTER 62755296 33711696 306652544 168705184 25968698 394101088 27707966 18317772 84040120 62126008 39500396 37521448 30563326 225429984 81429048 252913456 1926269 1283234 9252.5
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] ESTER 24959662 780976 106081416 18316256 51122448 125391056 21313188 7373403 14226279 1605500 8626520 2714097 997454 3783110 37742372 18380886 11814.4 9201.8 9252.5
DIOCTYL PHTHALATE 24395094 17730734 28557454 14791910 22147630 34864944 24331818 16653238 37782496 30023028 21256534 29795540 283630368 14090388 29961218 22897776 25451904 25608650 29923888
(1R,3AR,5AR,5BR,7AR,9R,11AR,11BR,13AR,13BR)-1-ISOPROPENYL-3A,5A,5B,8,8,11A-HEXAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSEN-9-OL 6824845 2051012 21963036 122183856 233269 78811816 88753920 967862 268589472 1625262 1151490 7907819 2852046 5885284 497539 501215 45113 49445 12038
N-(3-ETHOXYPROPYL)-2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRAMIDE 6623646 7221868 7812355 2398855 8955798 6328526 5248210 4267564 4403452 2152012 3573041 9391821 4858273 2565435 3359524 13824178 1686381 5601863 117076
2-(3,4-DIMETHOXYPHENYL)-5,6,7,8-TETRAMETHOXY-4H-CHROMEN-4-ONE 398912 12777 40642936 284189 773434 963895 12777 12777 3143596 149119 262952 12777 12777 12777 12777 33194 12777 9201.8 9252.5
2-HYDROXY-4-METHOXYBENZOIC ACID 97105 285665 17419 17419 17419 17419 534974 17419 1102521 223381 247522 17419 992635 405477 500398 17419 423339 17419 244288
(4S,4AR,7AS,9AR)-4,6,6-TRIMETHYL-3-OXO-1,3,4,5,6,7,7A,9A-OCTAHYDROPENTALENO[1,6A-C]PYRAN-9-CARBOXYLIC ACID 305613 1995671 1571099 7875488 1438877 2925387 2392430 1614475 3554021 2390751 50862284 747534 3009141 1687036 16269773 1443956 27175 15672 9252.5
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE 8119022 876156480 359196352 185943296 15226729 18052810 19353498 6943990 305736000 137452064 32889046 161357072 22793110 3195632 39078180 11856859 7747531 3551182 11097712
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLBUTANOIC ACID 35153544 12080592 2500574 59318344 11271261 135083328 5180681 36024540 4300050 156967376 10752242 121851552 60075728 208677952 4112954 122455408 19491 1211 31802
2-(7-KETO-6-METHYL-OCTYL)-2H-FURAN-5-ONE 1111865 1307124 266790 2546739 8093067 24413926 1683994 830591 2253294 5711405 4962255 4382242 338440 7783138 7352886 1130338 6936715 16508750 8134390
(3R,4R,5S,6R)-3-AMINO-6-(HYDROXYMETHYL)OXANE-2,4,5-TRIOL 45014596 38564232 40654204 15671968 24196122 9961470 76746120 5196161 29138448 17848884 30333222 12021394 1888104 11599283 15650626 15736376 1674803 2615201 798110
SERINE 20051238 25891492 2475881 14043796 22657706 38034776 12283455 18241554 15530087 31734000 10611457 47791060 21786464 7358136 21814146 46422156 13838 33682 22662
2-[(1-BENZYL-1H-INDAZOL-3-YL)METHOXY]-2-METHYLPROPANOIC ACID 5286512 3790047 9673189 638896 2913492 3671297 2187269 6321176 7062647 1544753 11507820 11428977 13638616 12279502 10514377 4561678 1886767 794931 3456481
3-HYDROXYDODECANOIC ACID 13466552 2807954 3116434 60972316 15227777 26274382 4753533 8735092 62789044 28568968 1738997 13493019 30090286 290543 6848574 6576304 612230 290543 380588
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID 4889411 6604109 2090346 10927341 6669703 3169137 2495182 14011068 2155445 99394456 7104744 3437730 6124790 135854928 5511402 10744053 77455 18116 140864
PYRIDINE-3,4-DICARBOXYLIC ACID 18406510 19728316 18636652 32990274 10517006 9024437 410878016 1031069376 491072320 302340512 11073610 23427458 4117719 4649025 7506599 5538392 993341 484968 155307
(2S)-6-AMINO-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACID 2070080 1471862 19024492 1480831 9836648 1626228 66656764 33770140 4976973 3225298 6671204 6261291 2202559 1510960 16316576 1041240 352789 204487 778559
1-METHYLXANTHINE 143718208 224324448 550181 17038824 9930831 57196576 180762736 383968896 142136544 198881760 3685774 51511652 11834462 14830739 319507904 40264716 78527 111088 429626
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACID 66272384 3474623 376135392 90223552 4825297 1533414 4329180 204056880 7481455 27877768 3542882 3017285 9617793 2090250 177587 12038997 1168073 244953 9252.5
[5-(4-METHYLPIPERAZINO)-2-NITRO-PHENYL]AMINE 7938962 385127 1015511 13397506 1506957 5041684 983866 888067 1073640 771125 908417 1097172 2723081 73535 1455534 2645822 100662 46800 14396
2-(4-BUTOXYPHENYL)-N-HYDROXYACETAMIDE 3926042 2210148 2468497 202780544 5219854 308124128 1515811 14035108 1743185 48211168 2200266 50746192 1359162 565027 7120438 6735154 910138 606590 869025
(1R,4AR,7S)-1,4A,7-TRIMETHYL-7-VINYL-3,4,4B,5,6,8,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID 7459888 13310735 131732176 1131333504 22865970 22966474 1529941 10398565 3311888 158621616 5248500 27646182 35544456 4926073 3595569 7211980 212750 187403 78955
2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-4-METHYL-VALERIC ACID 10349715 14999068 1742666 18747338 40621696 8012857 2333431 16028764 13019612 4879509 3596645 16653098 124205600 24247234 4472704 2543382 18042 9202 14832
3-(PYRROLIDIN-2-YL)PYRIDINE 4446390 151586864 122751 70975760 1100194 5594254 2566619 625137 9242418 1742347 1026174 3146713088 948632 7950626 4522518 6071087 807316 39712 15276
DECAHYDRO-2-NAPHTHALENECARBOXYLIC ACID 156660 727788 635744 7914624 1310420 2178166 772581 3308838 2698457 4011624 2013524 15551213 3152582 4177397 4850177 2863684 156660 245662 183577
3-[(E)-PROP-1-ENYL]GLUTARIC ACID 25749434 14118047 17407810 140336560 12743640 3355942 13210402 4079775 7729387 4038849 3768579 2142843 2334029 4420182 1209071 2591778 122832 584817 515528
(9Z,12Z)-15-HYDROXYOCTADECA-9,12-DIENOIC ACID 2929654 5580507 13893775 195685792 1389843 1556422 4243705 1946863 4181176 10012079 6388102 8386610 990676 16794550 3291771 4901443 133882 361290 88187
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE 372160 12125 129046 2929292 5699442 2708884 437524 648126 718368 12125 58730776 5184885 519713 12125 11680796 2043518 15023 12125 9252.5
PHE GLY GLY 14996139 6612947 86825 11629777 274782 1536252 2835208 18342676 1628208 2859680 10587936 31169978 6781335 7744670 5209296 7984074 16489 9201.8 9252.5
DIHYDROTHYMINE 60605016 117648536 24955142 7648125 18974362 4002192 15332952 5963731 4763547 6082071 61304940 2962868 20665916 665077 188048608 65673212 72688 75730 104619
(1S,8S,13R)-2-OXA-9-AZATETRACYCLO[6.5.1.01,5.09,13]TETRADECA-4,6-DIEN-3-ONE 170207 4900499 63175 5953018 518170 55474092 166069 5546555 6855047 3807665 118423 1929387 357578 15587403 128101 32149416 47266 57848 9252.5
2,8-DIAZASPIRO[5.5]UNDECANE-1,7-QUINONE 3423474 13275541 572959 29820060 2760608 49005916 2023550 10510350 4431917 18988518 1118574 81969000 1123049 2732559 812323 17178312 468829 104431 86355
1-(4-PIPERIDYL)ETHANOL 23772878 9887794 1254417 29810368 1988772 18614504 5278419 47019700 10447306 3878196 2432997 23858680 6578036 3451944 5485722 6046444 4788276 2867046 7587354
ISOPROPALIN 80978 80978 112868 6784581 159569 62767368 1243110 138971792 1066777 80978 80978 87612008 212716 1868904 80978 55133148 318547 146723 123345
(2S)-2-ACETAMIDO-3-METHYL-BUTYRIC ACID [(5AS,9S,9AS)-3-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL] ESTER 1818879 148309376 28768178 4309628 189359408 3461091584 217138240 9098498 3626879 4246576 16876796 2580274688 1185345 184963712 1804007424 489892384 1498683 145750 325857
6-METHYLOLPYRIDIN-3-OL 148927264 17037966 1576145 4554203 25649376 161994912 19763510 40886836 6872699 2191261 3182401 39866464 2097748 1980176 3191529 77004144 770265 456503 154304
L-SERYL-L-LEUCINE 8906464 2716317 309325 1749504 2837578 14953580 961591 3262500 2423534 21477792 1391096 6463925 10889565 24340310 1838660 28103232 3082 2784 9252.5
L-LEUCYL-L-GLUTAMIC ACID 14409244 5690340 3280601 5628620 9589620 76403584 11889225 2301226 4238370 31712424 7360095 20031296 53396748 216369104 4234321 26754390 13411 19312 23228
VAL PRO LEU 10223549 5404555 491211 10090599 9507279 5369606 4754033 8958115 14564574 51220660 35311568 30232918 41232728 14656082 1990385 12102342 15250 3785446 12807
3-OXOANDROST-4-EN-17ALPHA-YL BETA-D-GLUCOPYRANOSIDURONIC ACID 2587562 5501542 1541566 811126 522084 5732379 8872884 2667340 644537 283772 11419709 16887360 1382234 713688 861143 1419384 62671 9201.8 9252.5
3-PHENYL-3-(2-PYRIDYL)PROPIONALDEHYDE 1626048 1381403 745489 131757 581878 4216486 1516080 4560312 341524 131757 766407 1676528 550232 131757 131757 722012 131757 214558 9252.5
GIBBERELLIN A14 2282066 965713 180882 1870944 3509580 894936 8637226 22730546 71539576 40308776 8534085 247201 1963143 324974 1033110 706895 11814.4 33836 12200
ACETIC ACID [(2S,4S)-2,4-DIHYDROXYHEPTADEC-16-ENYL] ESTER 2137240 1286775 757558016 2438520832 5839446 2413665024 4320432128 2568812 5762180096 80731680 4905162 591376 1032217 6545472 319950 35086968 1003185 47935 56646
1-(4-AZANYLPIPERIDIN-1-YL)ETHANONE 7651123 2509704 265080 1351368 9239431 17953854 8545190 14859505 16640226 53807676 31403344 4861003 720877 507364 1074073 1781146 28140 58588 10994
5-(HYDROXYMETHYL)FURAN-2-CARBALDEHYDE 2436370 576800 817429 2576563 3173323 9028054 2697479 24556016 3855322 4238021 7050873 5856066 7407875 3156865 3688473 16165374 929761 1111337 385164
APHIDICOLIN 8478598 25472340 220189 6864480 25119458 89762680 85118168 71278024 1205899 60626028 4217148 14656807 35245904 3396104 3658095 80959 1008558 583705 1426
PROPAN-2-YL (Z)-7-[(1R,2R,3R)-3-OXIDANYL-5-OXIDANYLIDENE-2-[(E,3S)-3-OXIDANYLOCT-1-ENYL]CYCLOPENTYL]HEPT-5-ENOATE 9589 9589 269707 392189 743272 8304457 9589 64631184 1381131 1230529 2151115 117999248 141660 32973 1662448 42411844 10735 9589 12017
8-ACETYL-6,7-DIMETHOXY-COUMARIN 3281843 1966919 1552935 237376 64108628 1153409 634739328 1558766 89291728 337535 141433696 109237 116369448 457122 2493736 567160 17580 10751 9252.5
NANDROLONE 259725280 25774386 446395 3391769 35764924 3461091584 59004064 335193728 121743656 625929344 875457024 365851424 16134288 26323282 310618400 49354420 1498683 145750 325857
L-LYSYL-L-ARGININE 466484000 3065 3065 3065 1303371136 3065 656474112 3065 822065408 3065 1287152128 3065 346592896 934015936 341890848 3065 11429 3065 9252.5
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE 172888 157435 13523833 3007446 4874668 894657 42200080 2608240 35356308 36270344 109983976 1434935 12955800 13008161 56733668 2933839 96531 18053 9252.5
3-HYDROXYMETHYLGLUTARIC ACID 66192112 14289687 1916123 4695357 4061913 16877890 17644942 17207808 12265492 8175698 9483159 8580800 19328020 3193560 24250464 5663810 1120303 3058559 172570
ALPHA-PINENE-OXIDE 63200016 25218214 7901290 3364384 42992460 1142692 36139128 620390 82055144 8289766 48887272 1036855 15088791 139450 88854080 474003 1878895 467979 23490
N-BENZYL-N-METHYL-ACETAMIDE 6297727 6295560 21142888 18802856 987444 2247876 2526805 21733308 15025791 2436238 19779070 11899609 1821603 4858303 3349087 14404919 717278 1017101 1023855
2-(2-PYRIMIDYL)ACETIC ACID 1313863 573765 4035241 2799936 2121679 3155859 549955 1620055 1258390 1409141 869591 5101562 1857047 497918 2460746 4232013 215362 342363 407434
(1R)-1-[(2S,4AR,4BS,6S,8R,8AS)-6-HYDROXY-2,4B,8-TRIMETHYL-8-METHYLOL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-2-YL]ETHANE-1,2-DIOL 20381880 24414794 146758 1899368 25473504 846633344 322418 712380 52614768 21415966 66034212 1045168000 16012396 8143140 42910260 4867745 160796 146758 9252.5
APIIN 418776 10121595 633511680 2732602 112769688 2408541 104910712 141737 216478080 8115491 711607552 519095 8525689 185571344 2633131520 1507216 81560 15534 9252.5
L-LEUCYL-L-METHIONINE 17169998 5955081 74857984 4681317 691513344 27061616 9785906 19792000 639150592 1288768128 34823404 722308544 674065344 116563816 641167872 12655894 116920 17032 162741
(2S)-5-GUANIDINO-2-(METHYLAMINO)VALERIC ACID 7753865 9356312 4181802 4587532 125782112 4655700 4459403 4159312 6657136 9313461 3851608 3911076 9967124 1028902 24552840 12879175 2063782 4875948 7512200
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID 2923680 5580507 2883591 196119696 2706760 12265558 7403287 2728448 4200506 3817593 6483418 5747851 9297809 5079405 6377991 1204489 98241 380076 430808
HISTAMINE 3128249 3111090 65370180 26304816 473369408 84299424 1640291328 169278848 3396332 18465364 3583996 25147304 722217920 9281168 558517504 6188573 109367 75506 106710
1-(2-HYDROXYETHYL)-3-METHYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE 42623556 1338680 3278684 42801720 98037280 30677876 145751392 131068520 21343280 13450858 91468632 198444192 37268680 28268048 27541956 22024386 42352 51692 16759
(3R,4S,5R)-3,4-DIHYDROXY-5-[(1S,2R,3R)-1,2,3,4-TETRAHYDROXYBUTYL]TETRAHYDROFURAN-2-ONE 19970816 7156317 630885 3238829 1136428 2284046 68847088 2915638 237294208 1507324 98082824 7266525 6776621 5453053 45102168 13956489 197712 94325 21047
5ALPHA-DIHYDROTESOSTERONE 2621646 892896 1255527 1667220 7388399 11426394 2682134 5194209 28813420 974054 1282771 121111896 15095041 36945644 42596948 33351972 14476 28033 11420
(2S)-2-HYDROXY-2-PHENYLPROPANOIC ACID 37807208 5454365 4336481 52952296 144774288 59488512 88851248 21142856 93879088 52617788 3242612 73170384 236737952 102868856 202002000 49456364 415117 200692 404936
2-[[2-(2-HYDROXY-3-KETO-2-PENT-2-ENYL-CYCLOPENTYL)ACETYL]AMINO]-3-METHYL-VALERIC ACID 4397627 998374 27176 5923737 5876610 2321809 2727493 3511266 4974310 3035684 2972035 1780613 2643397 1567020 4953484 966145 51684 36588 9252.5
(11-AMINO-7-METHOXY-12-METHYL-10,13-DIOXO-2,5-DIAZATETRACYCLO[7.4.0.02,7.04,6]TRIDECA-1(9),11-DIEN-8-YL)METHYL CARBAMATE 137043296 207959680 76321 3193915 76321 666865 211603 1277177 120442 670759 1902778 1018394 23246096 76321 5607393 2985786 11814.4 9201.8 9252.5
N-(4-PIPERIDYL)CYCLOPROPANECARBOXAMIDE 2383060 2291410 711651 8149 499835232 1246969 59260684 12893044 8980015 2059007 6642074 5988839 623738 1603242 284916704 5331164 11814.4 9201.8 9252.5
L-PHENYLALANYL-L-THREONINE 9636913 9229150 2118585 10405655 9018262 17732152 7683168 22408012 14908116 36876888 24491804 15377763 77076008 99390632 3333402 17448924 90783 75386 13485
2-[(2E)-3-(3,4-DIMETHOXYPHENYL)PROP-2-ENAMIDO]BENZOIC ACID 1656110464 27986942 17393936 191239808 362462592 9802199 15838944 63609524 7452165 73801568 325236416 22078792 8160164 1429135 61266756 788791 17556 12910 11921
(2S,3S)-5-[2-(DIMETHYLAMINO)ETHYL]-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-4-ONE 26822872 4639140 1635921 10497896 12125322240 45098815488 129289928 110302272 90502480 13259463 6054321 2261281 2127439 1068665 2273889 1419093 382000 374141 9252.5
(3R,4S,5S,6S)-6-CARBOXY-N-[2-(DIPHENYLMETHOXY)ETHYL]-3,4,5-TRIHYDROXY-N,N-DIMETHYLOXAN-2-AMINIUM 224721056 7266733056 9896591 971784 19379394 4538758 29077284 2007597 121913664 6071973 8501170 1145762 1537984 80254 18669366 70377 75747 9201.8 9252.5
CER(D18:1/18:1) 33161794 32375560 13699610 2875480 55189112 170104944 4940239 2208548 28021986 1127038 23480000 111421016 183468416 17502662 108078104 2926895 12867 11810 15779
L-PROLYL-L-ISOLEUCINE 34055944 27669638 32035094 146276480 132719112 27910528 38048688 23544402 41693720 106422504 271103712 18382088 440943936 7629284 1614472320 28417452 89898 306085 785665
(4-FLUOROTETRAHYDROPYRAN-4-YL)METHYLAMINE 3454455 3245080 5164736 2294544 9906957 25589956 4798640 8450756 3934338 15764811 1237812 24399126 5594418 2754818 8413687 10123937 1227923 546628 356053
5ALPHA-ANDROSTANE-3BETA,6ALPHA,17BETA-TRIOL 4604645 3583784 166263 7797537 1041972 2053701 42731148 3025744 11935860 13071535 57600176 1433042 23885660 745455 59466596 2341436 50030 21943 9252.5
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]-9H-PURIN-6-YL}AMINO)BUTANEDIOIC ACID 164364 15955981 164364 2236259 164364 5076616 819902 609686 1118083 696231 208672 13105170 1870284 1073544 396473 3930063 11814.4 9201.8 9252.5
(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOIC ACID METHYL ESTER 2900119 1823385 754824256 7024517120 20104238 3332445184 4973924352 8230686 9961115648 187183744 6308078 3905405 11112218 3904122 3387096 2184671 2519659 1285319 58062
2-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)ETHANOL 107251 62468 277418 76819 101870 154576 62468 62468 62468 62468 62468 62468 62468 62468 76163608 1268247680 11814.4 9201.8 9252.5
FRIEDELIN 3733890 370671 32852152 439814688 907905 163289280 105744616 373477 297462400 6024226 1499716 2257324032 1620401 105166 131101 55981 27505 37300 19778
ALPHA-HYDROXYMETOPROLOL 919798 613254 564007 3247791 701317 14027223 2041733 3338409 1606576 9136199 2572108 56032496 1665412 520216 1154059 2055902 158350 428419 158110
PHENETHYLTHIOUREA 17393828 1691334 2000143 5648713 2197245 1697760 5249412 1165711 695825984 5756342 4764773 65858056 1427686272 2146582 7476732 8208795 564166 307242 251106
3-(OCTADECYLOXY)PROPANE-1,2-DIOL 690050304 861287680 112807840 39090512 525519968 32780832 317286176 16472848 375335904 35419716 624899712 1519648896 718678464 54989464 203869568 110791808 426723 62928 17831
L-METHIONYL-L-ISOLEUCINE 303782688 7042126 73822888 21586540 679166144 28190138 10111103 20592800 621928000 49098452 43096784 712772480 651151296 157768368 14658222 633803456 457227 146973 26722
HEPTADEC-16-YNE-1,2,4-TRIOL 1417339 549974 54430788 411003872 1222293 444655936 382786848 1066778 890153344 5545934 2206348 829341 868985 563233 554321 115482 1090698 294111 268087
L-PHENYLALANYL-L-HISTIDINE 3654127 2748692 4081596 668799 23607756 90276 153301680 29681160 44699440 3250667 15020481 367597 3463953 3320057 8587616 617272 17636 11616 40320
(2S)-2-[[(Z)-HEXADEC-9-ENOYL]AMINO]-3-PHENYL-PROPIONIC ACID 5037890 859793 3042501 4090155 48487448 8578016 18876188 325904 59670804 2046855 6842890 698385 83208712 26205646 60497484 70327 11814.4 11564 11958
METHYL 7-[(1R,2R,3R)-3-HYDROXY-2-[(1E)-4-HYDROXY-4-METHYLOCT-1-EN-1-YL]-5-OXOCYCLOPENTYL]HEPTANOATE 1818879 148309376 28754560 4309628 189321264 3460919808 217138240 9837265 3683143 4246576 16754647 2581962496 110170072 184952448 4018418 490185088 1498683 145750 325857
ACETIC ACID [2-KETO-2-[(3R,5R,8S,9S,10S,11S,13S,14S,17R)-3,11,17-TRIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL] ESTER 203339888 1889257 3523326 6021013 252298336 4364558 17170442 8561710 3178842 40383728 1724540 21685434 175120560 685861 922517 2111348 28724 29349 75799
1H-INDOLE-3-CARBOXALDEHYDE 116925424 64677412 11672335 346211520 20607772 531703840 8412064 71638248 26330034 71669288 422679936 143200352 10789882 64466124 9558245 211530688 20218910 4389521 668232
N(2)-METHYL-L-LYSINE 111317416 17892374 5474558 17378124 56401708 108749840 74747192 46507656 36588252 72477176 36261512 38834708 32789084 11199105 11205366 13194041 660392 320132 617936
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID 7519277 7164781 6792317 8385441 87304496 24488400 15445770 5351818 86376064 37044972 6437293 15335675 83006920 66268316 187586272 34060244 132136 521305 936001
6-HYDROXYMELATONIN 51662136 16406981 1330570 11995708 36586536 61687104 125065984 69743776 19918744 52019548 17116908 16006365 3951544 2013068 3575023 4638984 74355 60235 9252.5
3-(1-HYDROXYHEXYL)-4-METHYLOL-TETRAHYDROFURAN-2-ONE 1248433 764200 1063119 5523632 3101262 1545380 955136 3250587 2164718 2951708 2215743 3345783 1215985 1580256 1037212 3086195 396085 707509 299305
3-(HEXADECYLOXY)PROPANE-1,2-DIOL 714415808 512238688 71352024 17724732 351268832 16419085 208477152 8875078 670807104 36642912 453262080 349561920 744682432 90445200 291333664 120836944 619959 351801 170037
4-METHOXY-9,10-DIHYDROPHENANTHRENE-2,7-DIOL 38917524 164404992 18764 1310837 163549 268993 134286 6109106 415972 8276985 69288 181321 74086 52632 153726 60609 19249 12555 12799
N-ACETYL-L-ALPHA-ASPARTYL-L-GLUTAMIC ACID 950698 548992 509563 416898 16745392 3893498 7736936 918691 24862282 1228913 333191 928236 51877320 10550817 2287897 12233229 11814.4 9201.8 9252.5
3-HYDROXYSEBACIC ACID 954997 1339860 2953829 8773575 1167315 6045349 998964 13306153 2249436 14450902 2492214 5865075 585929 585806 1277520 1033380 124079 471876 407162
(6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-1,6,10,14-TETRAENE-3,5,9-TRIOL 39523 39523 613408 74191560 39523 10018870 39523 707604 880064 9261245 289726 1738850 39523 39523 487338 2220961 39523 45232 87357
PREGNENOLONE 8441118 404839 98264616 182599808 7464108 32552632 53925272 90582016 301999232 5722379776 204412768 436040224 5467770 142332896 54389792 789339712 26472 9201.8 29703
9-[(2R,3R,5S)-3-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-2-IMINO-3,9-DIHYDRO-2H-PURIN-6-OL 9229433 8838646 580942 22263076 410174 57287276 1565601 4570926 535344 63055456 407240 19328428 18093914 6743788 417990 25154748 187765 469076 891948
1-(2-HYDROXYPHENYL)-2-PYRROLIDONE 350013 1262753 3266442 4425077 1497525 50859728 2156212 10899099 18636128 13370615 1624411 5623797 100293384 3501793 99861 667627 77094 94856 57430
4-[2-HYDROXY-2,6,6-TRIMETHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CYCLOHEXYLIDENE]BUT-3-EN-2-ONE 42301884 16988532 1487674 2296899 634409600 3325750 21853750 2538905 19317420 3379147 24630504 1977066 2863167 5545120 72505536 4792797 411123 119856 47304
BIS(3-AMINOPROPYL)AMINE 3569004032 4044348928 2133306 1532744 5500195840 1905175 1117721728 2044610 1070473536 4422552 19403048 26589524 2384864256 3404800768 1535958016 3471473152 1504402 254757 5465952
STEAROYL-EA 284622496 733990080 178755568 123176184 190476960 507244384 72549848 42412640 186531968 38865260 402714720 503919200 139934192 19782588 253003824 154015040 9684301 7739261 14781186
5-AMINOPENTANAMIDE 25066792 2054804 63682812 22147930 21055644 57174704 43211940 64594952 22532188 1162314752 1658753408 58597076 169641792 172858960 13615221 2401318 21177 32365 19970
SPHINGANINE 421753 9513 9513 82997 9513 231639 1551723 1937853 2450256 64857868 500617 2141616 9513 899741 529580 1425989 15363 10167 9513
L-LEUCYL-L-LYSINE 4467160 87304976 745936 12493445 6376447 34852716 2030945 7393956 7522739 122220136 7726171 57464420 130801488 187411680 5163840 41589936 11814.4 21866 52212
2,7,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OL 5672271 1683683 2287756 1261570 4867339 12965395 5302378 9864897 4601407 1098900 5069680 13027788 4051921 2186904 3872948 1285646 159387 410634 2186285
TYROSINE 7499807 4171540 10926863 26412684 4511711 9507099 36736340 161189792 3775123 11824468 10265533 36454124 1425899 5077636 5554975 2942873 11814.4 9201.8 9252.5
(2S)-2,6-DIAMINO-5-[(3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANOIC ACID 38659404 13271849 1356875 92024648 40604192 1577611 17717228 10620228 74969592 22802458 20947834 9079307 14587020 32807746 11239029 429525920 340191 156758 853644
GAMMA-GLUTAMYLGLUTAMIC ACID 8771130 7351014 4607637 9717849 6824459 20199722 55973424 20371092 21695804 25822818 11203639 7093912 14634163 16186026 10732586 16718227 11814.4 9201.8 9252.5
5-(4-{2-[5-(1-HYDROXYETHYL)PYRIDIN-2-YL]ETHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE 747424 1087062 22583754 3581002 2503534 3504259 1792016 1887632 2947505 3161797 6143120 1418334 2739529 1332604 3596873 6140621 5509248 20170348 46013536
8-[2-[(E)-3-HYDROXYPENT-1-ENYL]-5-KETO-CYCLOPENT-3-EN-1-YL]CAPRYLIC ACID 2515255 73021 562326 14414311 2491675 2153510 7596919 3672129 2334773 2413877 19919944 2679678 3179396 3879069 13015177 8757563 200832 148675 73021
L-TYROSYL-L-VALINE 13915693 18755046 3483066 8162773 15097171 22920650 10797745 43749892 18211138 77721248 39159472 8693351 54012764 379701280 6731916 23446486 51029 18884 9948
CATECHIN 7-O-APIOFURANOSIDE 937663 1640415 498421 33966492 4021906 21840926 979897 8248360 1518958 3824734 1488683 1327541 163479 2850260 89888 553053 11814.4 16758 9252.5
4-AMINO-2,3,6-TRIMETHYL-PHENOL 1588153 9213238 128203 16627326 2185262 252415120 3211517 1248977 45392464 3506296 2314722 77243704 2149329 28176134 572635 10015230 340313 437923 266145
L-PHENYLALANYL-L-ARGININE 3757448 481963 588204 1706341 2205772 4586677 10025946 12888488 2231081 30192190 6253729 3574307 3106819 84396296 200769 22489366 364410 28154 20500
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,4S)-4-HYDROXY-4-(1-PROPYLCYCLOBUTYL)BUT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID 194686 247368 33610 12167188 33610 2381070 33610 23325334 3057800 3925194 52915128 57540384 33610 4870971 4137947 33292582 112606 157118 353525
4-(IMIDAZOL-1-YLMETHYL)BENZOIC ACID 6056272 5454194 1419717 9219424 235676 2166378 9492661 27595068 13799913 43987188 1544198 9234313 445605 1735007 3281631 1422466 871100 743556 180485
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-CYCLOHEXYL-3-HYDROXY-PROP-1-ENYL]-3,5-DIHYDROXY-CYCLOPENTYL]HEPT-5-ENOIC ACID 84502000 25092850 4849294 6872183 88134877184 1.02E+11 604703168 71552200 468041184 60860536 5445587 14719153 12980085 3397986 3661540 5940256 1008558 583705 9267
GLY GLY HIS 7229447 5306232 36509576 5629861 40520532 21303504 281739200 129148568 30349284 5637100 47512228 12024203 6277824 7063499 7479799 2883234 581630 27180 12710
2,3-DIAMINOPROPANOIC ACID 35531092 11209528 1229504 7614462 5705811 46977568 4336242 9065768 6760555 9788050 3330955 40877012 23035316 14530647 242406 22210124 342722 494856 242406
N-ACETYLTHREONINE 45014596 38564232 5839329 15671968 24196122 9961470 76746120 9394376 29138448 17848884 30333222 12021394 2085207 11599283 15650626 15736376 1674803 2615201 798110
5ALPHA-PREGN-2-EN-20-ONE 2043119 660615 78855008 2005700352 3826709 749289984 766094336 298369 1187181184 14982113 2282749 5342419 1116200 351480 724014 186462 356494 128747 9252.5
17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE 606617 749971 337518 915448 2623599 1113613 759398 533895 1124812 52564 1133367 1240486 1938030 600011 101082 767776 251556 242018 11563
(3S,4R,5R)-1,3,5,6-TETRAHYDROXY-4-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE 1535606016 425794656 2802778 3875300 66043164 1114907 133594408 3463969 51559220 8983957 107836080 3327646 7735823 22125566 293711616 12534689 11814.4 10103 9252.5
4-(4-METHYLPIPERAZINO)BENZALDEHYDE 18865168 15044700 461830 99474256 4443227 25803718 1931191 10527884 8469091 34121944 4217136 271840192 1332787 8769905 2729028 26131962 799515 122534 30681
7-METHYLXANTHINE 2739797 224987024 1667996 66499376 9698834 580907 180546976 9956314 142256944 198903136 2155810 3214588 1062939 500652 320455648 40198884 122523 196419 242859
4-METHYL-2-MORPHOLINO-PYRIMIDINE-5-CARBOXYLIC ACID 3387405 980272 315717 4210022 4884068 1676538 6792148 3076798 1089291 1825078 950049 1289672 774757 632702 807542 1932164 129018 376202 18232
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID 188043 5788683 157030096 506745952 1014207 508021888 925075136 195461 1226315648 15990969 12354549 15280731 16252074 59511464 29597590 14347359 229343 63796 9252.5
2-[ISOPROPOXY-(4-PHENYLPHENYL)SULFONYL-AMINO]ETHANEHYDROXAMIC ACID 85242416 132691872 173722 1158644 978244 11046684 3993903 83056776 155501 186833 2386904 56145860 190984 2003312 376733 429733248 20882 10444 10184
TRAZODONE 25920578 4509133 1599715 414815 11958923264 44198739968 134707536 123765688 88621000 12826800 5999654 2247989 2102029 1060023 2260760 1415205 381655 376632 9252.5
2-(2-THIENYL)-1H-PHENANTHR[9,10-D]IMIDAZOLE 92358808 98705656 21268 61949 120080 29674 2116304 72772 485962 57692 26297186 175120 1834387 358140 5714137 9029 11814.4 9029 10629
5-(4-HYDROXYPENTYL)RESORCINOL 10759762 1671275 42514808 422911168 88927712 293551424 178569056 19503878 55619416 285865632 44781132 13523754 15905000 39186848 17780538 74294960 2810657 593394 410478
(3S)-3,7-DIAMINOHEPTANOIC ACID 126594272 36282324 199639120 25689990 217004624 21176336 27807986 44868156 64055136 5980355 14805666 53698636 13314655 25097878 10307757 562494848 81485 11534 38390
2-ACETAMIDO-3-[[(2E,6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-2,6,10,14-TETRAENYL]THIO]PROPIONIC ACID 259265920 117244432 16201794 238893168 800728 150402704 111075152 550089 377827776 2801602 815277 748389 981297 1713451 682164 1168841 199117 88509 36643
(2E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,8-DIEN-1-ONE 6532179 219849 3271545 476894 2543152 9679508 17721000 6176436 77159728 479283872 25716518 55943032 3113156 10507804 13070790 35133712 91421 46283 9252.5
4,5,6-TRIMETHYL-2-SULFANYL-PYRIDINE-3-CARBONITRILE 1062085 5624848 47385 1258972544 985561 538371072 1490485 826169088 1237176 500225344 479539 386440736 4951543 4882921 135848 534980832 389800 60134 17238
1-BENZYL-4-BROMO-3,6-DIHYDRO-2H-PYRIDINE 5854675 3841339 948624 1245413 1572841 3671297 2468233 5187532 3688936 813185 10040087 7001973 13638616 9210879 2196797 3105458 1168791 373220 2682864
(E)-4-KETO-4-(N'-NICOTINOYLHYDRAZINO)BUT-2-ENOIC ACID 450379072 48310336 208357792 108325040 48141588 878451776 43736816 75647352 135127744 711258432 214316464 752492352 52137504 99077112 56949144 545068800 4738959 2148992 4168255
8-[(1~{S},5~{R})-4-KETO-5-[(~{Z})-PENT-2-ENYL]CYCLOPENT-2-EN-1-YL]CAPRYLIC ACID 259696576 148309376 28764940 145689056 189325120 3462794240 217138240 335235168 920068416 625929344 16888638 15422258 3481590 185075440 4018418 2701016 1498683 145750 325857
(E)-5-(3,3-DIMETHYLNORBORNAN-2-YL)PENT-3-EN-2-ONE 15727773 2740546 13018128 3651011 54838800 16231309 9459281 655435 49819308 3196714 38589084 5884206 188227712 11428320 18011536 35403056 387296 279119 766927
L-VALYL-L-ISOLEUCINE 1048199936 204461536 62228236 1150595712 314036064 1043327104 291841248 361488192 694931776 4302609408 1522816384 1315028608 364222560 1864759424 345286688 1907395840 2687025 696839 695366
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL 1054632 766228 171353 1162004 1622409 1954002 1428255 5362845 178747 1961597 2344736 9137967 3170246 558991 2258851 988943 11814.4 9201.8 9252.5
1-(3-ETHYLPYRAZIN-2-YL)ETHAN-1-ONE 4320470 3188222 708025 20311002 10928448 482956 5538135 38910740 5465991 5145128 13535366 4196446 439778 986648 8348597 7869310 11814.4 9201.8 9252.5
L-SERYL-L-PHENYLALANINE 2076983 15040650 828576 5248462 14752630 12521296 25572732 28978354 8842328 12817749 11292442 14460272 28714626 46971020 1117745 6774659 93355 88397 20784
N(6)-METHYLLYSINE 4630437 6593706 4411207 11807879 12616233 4460685 6825697 17059204 8642809 90536712 27685376 17538530 10556929 8540396 3591706 487021248 173960 324700 133504
HARMAN 1884196 564983 24074626 21573048 6462658 15954555 7064038 5968138 8362825 10602176 5790709 2129802 4087684 126149 4359759 5356798 98592 35680 17870
1-PHENYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE 7948 98108 3859541 9058397 1433832 2674310 7948 1930193 7948 9047868 7948 7948 133210 88186 114550 693992 16421 12811 7948
(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL 207143536 1350001 11245628 209339632 9250505 398741280 167024768 216647 300345504 5681915 84865512 68052344 1610632 1039254 287129056 545909312 156292 411174 326212
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6AR,6BS,8AR,9R,12AS,14BR)-9-HYDROXY-4,6A,6B,8A,11,11,14B-HEPTAMETHYL-4-METHYLOL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-5-[(2S,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 485733 1056524 164842 55734 3006267 504036 7877873 139124 25304202 2152749 8829504 138820 3160472 6843515 3824007 12739718 11814.4 32426 2193
1-(4-FLUOROPHENYL)-1-[3-(METHYLAMINO)PROPYL]-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE 4806 4806 4806 4806 4806 4806 3056692480 1100269568 2126671 1428882 4806 4806 4806 4806 265082 14839080 32544 10005 4806
[(2S,3S)-3-PHENYLOXIRAN-2-YL]METHANOL 1340925 159702 460879 4420395 1331111 201063 309518 5197318 2483426 9661830 403085 393109 964673 553850 1459132 1773685 288371 252257 123853
(E)-OCTADEC-11-ENOIC ACID METHYL ESTER 759832 730654 1421400320 8748569 436118 22980540 1121832 1117548 5292688 737767 538704 1026932 1388126 2991585 2609222 629814 50074 414113 186491
PALATINOSE 170094320 238754544 1545400 814279 6756304 2446476 39203280 680652 7805774 454549 8306375 1769867 1523374 488506 33200000 12381944 12441 9201.8 9252.5
L-TRYPTOPHYL-L-GLUTAMIC ACID 24103986 706470 183457 448873 699075 5104906 643009 1710939 13253152 3623859 46358728 7164688 9640387 28300774 11278993 1785234 11814.4 5535 9252.5
(Z)-OCTADEC-9-ENOIC ACID [(2S)-2-ACETOXY-3-HYDROXY-PROPYL] ESTER 26667202 17591494 4471023 59343896 30449826 54109988 26094970 14010558 72058424 1401358 20295042 19074146 89984200 97271272 47299092 33680 14834 4600 13801
PGF2BETA 4215749 1179306 605978 48585656 9571900 3235158 11160471 5365975 80374128 4678175 11069832 840282 3152073 8439237 1421618 2865624 481729 10542 10946
ACETIC ACID [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-ACETOXY-17-HYDROXY-11-KETO-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER 5098950 1166240 78713 2308527 996334 35000952 55142868 1849653 1091717 110104 7374130 2579973 22429806 2395758 6451823 1935146 5178436 2261899 1170627
1,9S,11R,15S-TETRAHYDROXY-13E-PROSTAENE 5772963 3921264 5281879 130104896 3624141 42773396 8448564 34697500 17308610 17053210 138626848 92874760 30801712 45382852 49606972 54748796 25931 17845 9252.5
2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OL 876105280 1132861 7268 1524534 2781870 1050876 253928016 7268 46178 7268 7268 7268 7268 53629 3140466 7268 11814.4 9201.8 7268
BILIVERDIN 2343057 45451740 192544 330338208 117513 2847632896 1633773 30026118 28883418 2262006784 2204721 1002687744 1718458 1101518336 414175 3069460992 16972 12372 11339
(2R,3S,4R,5R)-2-ADENIN-9-YL-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-3-OL 8257955 51005464 23147524 137381008 20903852 37400064 71453408 20349574 14870270 67250768 45011644 94141040 20887140 250402912 3141966 45959976 731382 809518 649744
(1-TETRAHYDROFURAN-3-YL-4-PIPERIDYL)AMINE 2320774 1436155 1513347 2052773 1792706 2358463 957477 4645370 1020670 4809093 3195654 6498355 1655730 1620362 2587429 3267841 926437 1521142 329743
AMINOMETHYLBENZOIC ACID 11629937 671933 4319737 19518638 23281814 28324636 34576148 66340156 24040958 12078741 8646035 13112465 4152018 21026020 1635441 14026230 1572436 4977262 201309
4-METHYL-1H-BENZIMIDAZOLE 2300865 776063 5182064 141166 24720084 37972044 33095510 32963108 33661548 66950092 64124156 18252684 103043008 54410976 15956357 28460980 342446 197130 238162
2-[(3S)-3-PIPERIDYL]ACETIC ACID METHYL ESTER 8701460 1913618 1547332 241785616 2311127 207543824 8328469 77010056 1207373 37965584 934018 88091856 165899 2467936 1985710 20505904 736480 578775 1669206
1-BENZYLIMIDAZOLE-2-CARBOXYLIC ACID 10922505 13625834 3316150 1404711 30386256 1369500 1797949 1105287 4335021 4696259 9598360 3752339 2679886 4514729 962246 32398160 11091684 22333 3878913
(3AS,4S,4AR,5S,7S,7AS,8R,9AS)-4-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXODODECAHYDROAZULENO[6,5-B]FURAN-5,7-DIYL DIACETATE 114474888 151252688 1309051 2261740 3850306 9294773 1877901 229812 2863877 3351459 12845404 48345140 97474960 2303393 242161424 17673194 43452 11060 9756
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACID 3209952 1931845 79820 9545 165320640 5988556288 8164243 109603 2434857 68263 9545 43329 517285 555463 213107 42232 10153 9545 9252.5
(1R,4S,5R,9S,10R,13S)-13-HYDROXY-5,9-DIMETHYL-14-METHYLENE-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID 385385 295368 16363507 252007 418396 1517295 647340 1276215 993609 988961 95330 654158 533430 4140294 461540 154095 13874 9201.8 9252.5
DIBENZO[B,D]IODOLIUM 57054288 63879768 50928 14085 686159 14085 376288 14085 33538 251113 17239048 65535 521583 468716 158335 14085 14085 9201.8 9252.5
(2E,4E)-12-HYDROXY-3,5,7-TRIMETHYL-13-METHYLOL-TETRADECA-2,4-DIENEDIOIC ACID 3191819 9175255 44958 18574160 476381 25319070 3844496 2910221 1608875 3964073 46717992 6442954 331532 9210633 11478045 8028342 76517 1335113 8929327
ACETIC ACID [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-ACETOXY-11,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER 5865255 10998269 137759 23679256 5595496 18056392 1086572 92260496 8285088 18206228 4003484 65852480 601480 3284488 81342072 2000134 11814.4 9201.8 24403
ANDROSTERONE 1282922 279989 2166822 6457440768 6160094 334442784 810148 27945488 10196204 2298264064 105057056 26373166 26180090 11682508 10079242 65757972 12969 7929 8676
METHYL (8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOATE 3571012 1371898 6761962496 16899892224 16893314 5246578176 6018615296 2937330 25940692992 186021888 3284559 3125784 2601288 4918397 1442315 3733365 758860 182070 61342
2-AMINO-2-METHYL-GLUTARIC ACID 87081496 88535392 8678545 10075247 51378064 5372882 8267309 19981184 41232708 9485562 12962685 27602528 136550336 27992946 103296864 5392511 7265604 1989439 1958057
(2E)-5-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)PENT-2-EN-1-ONE 11838910 11657183 1204181 686200 68115288 977596 1797689 4119563 13835024 700736128 9280009 37330620 26116370 9047593 1660767 27464844 74289 303758 170570
1-HEXADECANOYL-RAC-GLYCEROL 38051684 35015816 21109232 448040992 18271432 5591181824 13897495 7791878 27629942 55601760 109576032 111939632 109851160 359281984 11355313 27103810 1230383 801338 112357
2-({2-HYDROXY-1,4A-DIMETHYL-5-[(3E)-3-METHYL-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PENT-3-EN-1-YL]-6-METHYLIDENE-DECAHYDRONAPHTHALEN-1-YL}METHOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL 8703070 4374047 859203 12067914 896404288 47784276 168873920 4743776 100430560 41223196 170327152 14304317 1108519296 6260077 97248576 17536014 481991 131675 102013
(2E,4E,10Z)-N-ISOBUTYLHEXADECA-2,4,10-TRIENAMIDE 61573384 1493263 1662353 60665744 5159588 126698576 123641912 417311360 101116584 545637888 42403356 96767808 14950030 26439466 49351396 80471888 2782647 1358991 17254
(4-BENZOXY-5-BROMO-PYRIMIDIN-2-YL)-DIMETHYL-AMINE 2258074 1836681 2726292 8428034 1715358 3671297 4152031 3279750 3215622 7878197 10040087 7001973 12479569 6035580 6191113 16545446 6175300 1386405 3711414
4-ACETAMIDO-5-[2-(4-HYDROXYPHENYL)ETHYLAMINO]-5-KETO-VALERIC ACID 742424 769358 1283922 2565285 1264988 1018462 21028674 39181696 5174295 5529469 2799001 7928708 612521 611834 553782 646857 11814.4 34261 14141
7-[2,6-DIMETHYL-8-(2-METHYL-1-OXOBUTOXY)-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID 38871236 40229204 3279199 10578572 106325120 7518558 21347490 2587299 65715696 57192416 4986843 12577187 134381328 81861576 75416208 6783841 8304 11316 7159
N-(3-HYDROXYPHENYL)ACETAMIDE 6623646 7233556 7871627 2398855 8955798 14592797 5248210 4267564 4403452 2152012 3573041 9409593 4848052 2565435 3226027 13854599 1752286 5557095 117076
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE 6297727 6295560 21142888 18802856 987444 2247876 2526805 21733308 15025791 2436238 19779070 11899609 1821603 4847364 3349087 14404919 705540 990305 1036087
2-AZANYL-N-(1-AZANYL-4-METHYL-1-OXIDANYLIDENE-PENTAN-2-YL)-4-METHYL-PENTANAMIDE 2351737 1056488 164230 12840106 2185295 23788842 1322949 13207538 7545827 14814328 2619850 6004580 5447007 36998216 625197 68577048 304622 58675 126034
L-THREONYL-L-PROLINE 234039344 207077344 62428768 195005808 329898528 419552608 21360426 272118336 174828160 499825344 123041016 371486592 237036704 372131712 112897264 350727744 47962 34529 31238
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-17-(1,5-DIMETHYLHEXA-1,4-DIENYL)-3,12-DIHYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-YL]OXY]-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL 5735321 1649723 4388623 10677589 15923804 6818180 10096998 51953028 203249 4849300 1150360 22639724 7721607 547803 9018224 3845446 13656 9032 6836
(2E,4E)-N-(2-METHYLPROPYL)OCTADECA-2,4-DIENAMIDE 53266124 7652240 10687302 38011600 17061958 79361400 66128376 265902064 65542584 258142432 47356772 84915920 31726378 36597068 48523828 60626808 12659768 16961608 534621
2-(7H-PURIN-6-YLAMINO)ACETIC ACID 19688586 66061452 23881546 2383522 130171008 464032256 545051776 157704880 36318200 183880608 493045856 626449536 99691176 67984744 145986064 109709448 14145 19850 9252.5
16A-HYDROXYDEHYDROISOANDROSTERONE 10085686 12180430 512463 3047140 27188788 792671 5611935 83215 18185226 14961644 76378640 3299944 39218036 22885920 27654024 219903 1140 12141 10995
(E)-3-[(2R,3S)-7-METHOXY-2-[3-METHOXY-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]-3-METHYLOL-COUMARAN-5-YL]ACRYLIC ACID 164780 2275065 72336 1746689 611435 44611124 3423966 4593870 248612 301489 355115 5547080 36904 56208 4886748 36904 11814.4 9201.8 9252.5
6-HEPTYLOXAN-2-ONE 13466552 2807954 3116434 60901052 15200037 26234246 4753533 8735092 62789044 28560552 1738997 13458307 30112846 112822 6833263 6577234 612230 112822 380588
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(METHYLAMINO)ETHOXY]PHOSPHINIC ACID 34848676 35229844 9729928 869234 27898106 11507040 2067498 4638254 614240 20455174 42091500 67923240 88401216 88021440 8320889 14481878 583506 496975 494143
PORPHOBILINOGEN 19155954 44690556 8136144 131501368 15731255 26402690 25889514 49815120 19644184 27037318 24389492 27883096 6551858 6794567 25202392 12523915 117190 59210 9252.5
5-ACETAMIDO-4-KETO-HEXANOIC ACID 23266836 19114442 6408818 22634356 10480973 38879220 38147856 54807952 26940570 32906468 19280688 35374764 3787408 1661508 27091502 7118689 539796 322372 335944
GAMMA-TOCOPHEROL 59154004 21149378 49789404 32827336 1767614 26721382 5170172 31136814 28319038 10245676 5867331 55513128 950250 1483455 28086000 17116780 389470 534647 217426
5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMAN-4-ONE 2187601 212495 16768320 14005 221711 838706 8095155 14005 1039838528 158031120 2443817 14005 14005 48557 17609446 14005 14005 24067 35174
(1R,3S,5S,7R)-5-ISOPROPENYL-2,8-DIMETHYLENE-CYCLODECANE-1,3,7-TRIOL 633225 298849 807108 6732657 1030877 2949999 2923103 657103 3143356 2780464 2477017 3698750 712668 385239 1167722 2147425 885851 396163 350865
3-(3-HYDROXYPHENYL)PROPANOIC ACID 2100319 4665131 640019 5222469 2324271 1923749 3897759 10999651 1140476 190601648 1039226 4598123 16096397 29980418 919436 30789250 252744 117999 111837
5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONE 4563516 5206651 7638405 5165418 5205597 3389296 78204680 39192024 121985320 376897504 11012958 10554360 5063844 4132181 3099618 5676068 355759392 316508224 2820998
MELEZITOSE 118339432 22200870 1274893 2190174 27469946 114187 79036760 683153 76634592 7225969 31410494 328243 5069772 7300163 68403888 1824277 11814.4 9201.8 9252.5
L-ALANYL-L-LYSINE 8076695 78259880 314979 47281432 4114598 136750080 4982435 32248386 3583808 136527904 6565374 103561016 6384151 207239520 38344412 146545520 84312 40968 17311
METHYL OLEATE 2929763 704415 48000980 693985792 1213371 672262400 363738240 882516 914157248 14013818 666620 2099354 1269635 4540081 1744059 1074925 1303103 606760 1247653
(3R,5R,8R,9S,10S,13R,14S,17R)-17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 72332 655738 39658568 151852000 215229 210152992 246255728 46884 327671520 3607148 531204 293558 1221481 46884 139874 678833 786374 690195 273349
6-OXO-OCTADECANOIC ACID 1582426 2082521 37298908 85366624 1056950 151374912 127032792 2301035 179492160 4528617 7257401 384626560 2464990 3706376704 47620532 2217953 1554641 365528 84742
(1S,3R,4R,5R)-1,3,4-TRIHYDROXY-5-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANE-1-CARBOXYLIC ACID 33095532 58586992 4383296 10960749 4771904 5477979 317532000 1707936 24058306 5065719 2537352 4246891 5739686 2117266 13977007 3606470 16990 21328 9252.5
N-(2-FURFURYL)FORMAMIDE 66344368 4328896 1323867 1997835 2036315 1288111 78592728 203899920 61036800 27878434 1307940 739531 1176325 324116 5498189 232017 300152 704772 97914
(E,2S)-2-AMINOHEPTADEC-4-ENE-1,3-DIOL 1285345 2297659 349990 20917418 55094812 98499464 91047904 1388836 351635296 629600 3267424 28613046 34949024 15450591 25035100 1170560 11241 11523 10096
(3R)-3-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATE 64326996 157572016 186447216 215432944 31478210 86755056 48176516 117595456 34195136 20936222 289916032 184262800 332908672 47672204 52728772 10071428 23084 38644 12726
12(13)EP-9-KODE 2489184 291481 2853760 4110974 1471810 4043836 1312699 1479813 1539795 440689 3648997 1839882 414027 12768469 9203398 1936715 307399 80403 73900
MG(20:4) 27171264 81113128 819706176 7761331200 31206842 4224854272 5817088000 7477581 11287987200 218252416 50539180 11367173 234627728 77902840 286494720 1696459 1016037 447701 324471
(2R,3R,4S,5S,6R)-2-[3-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 5346697 4677782 8275943 1117729 2024482 1138824 114009864 10488308 58656620 79988376 3540075 1810360 118361 1061139 998357 1831587 23510 22676 15479
2,2-BIS(HYDROXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE 2607883 3331481 1679835 197905264 393362 1223115008 268006 128396840 419068 137640304 2150405 119823592 185396 1680616 2615360 42056708 1541725 138051 327762
CAR 10:2 37585740 22961608 13779010 79972808 27599128 2204931 34811768 241348 41831444 8711387 12522645 228829 6707909 2066628 3539606 1369770 94348 857317 1290983
N-ACETYLGLUTAMIC ACID 187050064 74688240 32925720 289165696 238546432 116590736 389266880 109368912 239006320 169843504 135232480 105463640 110732456 91267152 248204272 148544304 1038824 1196211 113475
SKF 91581 14860160 9785852 2470506 4401970 50612968 3059970 31588258 3390225 28404636 2274048 25357082 3274042 4148528 4856542 4235025 6282404 43397 20226 20342
PHE VAL LYS 271971648 232514096 1952463 8151082 4070249 11475854 20956788 15201726 3436873 14562227 412878 16812108 3997650 48638252 7987599 38820208 15049 9201.8 9252.5
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID 3519654400 4548503040 47699544 231578256 4464744448 10227803 95820080 8339796 9387588608 3531357696 12303910912 327358080 2898303232 1279577984 7245245952 418309248 887131 244167 13388
5-TETRADECYNOIC ACID 15463920 5931780 24794398 1590730 12697401 59900496 4366527 18081468 17170688 13940097 96363520 152337744 10125078 1581373 17929794 3998739 91227 35193 39311
N-AMIDINO-L-GLUTAMATE 418641408 354433280 42814240 142312304 1961959808 1471678208 84536296 201210640 160710224 494114848 106007384 1018046400 574354944 1904178432 134860208 591015488 157575 428570 371070
NOROXYCODONE 1547767 1069223 1396616 1220893 1116107 1602992 2897139 2251899 2487357 1436064 297703 4921596 2652226 297703 5273114 673287104 11814.4 9201.8 9252.5
6-[(E)-2,8-DIHYDROXY-5,7-DIMETHYL-NON-5-ENYL]-4-HYDROXY-3-METHYL-PYRAN-2-ONE 44297 286005 106225 1050457 1214552 24292738 586803 820869 256082 1361249 50275952 4061264 1668333 2447485 258553 2911543 80317 44297 79510
5-B-CHOLESTANE-3A ,7A ,12A-TRIOL 13175877 6821146 549390 153528 12210959 117328 13514501 880422 2826394 374597 36007388 1525624 2742359 612572 3635215 539493 11814.4 11324 11373
(Z)-7-[(1S,2R,3R,4R)-3-[[N'-(PHENYLCARBAMOYL)HYDRAZINO]METHYL]-7-OXABICYCLO[2.2.1]HEPTAN-2-YL]HEPT-5-ENOIC ACID 2605061 913498 11653136 493687840 67755216 4769902 107913328 5328838 3971741 111848960 9391584 16305255 19142658 1237739 775439 15714072 42539 34744 14567
(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE 62148704 7156317 620392 3973947 6123286 6184657 370157536 2532522 622963136 46936376 495332320 21957556 1291476 23080252 429496672 54731416 218507 121412 10405
1-(3-AMINOPROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE 3483 3483 3483 3483 3483 3483 107474864 30773852 3483 3483 3483 3483 1192530 1284883 3483 3483 22044 3483 9252.5
(E,3R,5S)-7-[4-(4-FLUOROPHENYL)-6-[(2S)-1-HYDROXYPROPAN-2-YL]-5-(METHOXYMETHYL)-2-PROPAN-2-YLPYRIDIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID 200634176 115144328 18193032 99474384 41032296 13822745 96734440 6200058 38638496 11763551 321464768 421121184 26664620 17240040 53297104 761108 11814.4 822 11338
2-FORMAMIDO-3-(1H-INDOL-3-YL)PROPIONIC ACID 5777547 10536155 3736087 411982976 32395532 561978816 9554972 15785211 22649842 628596544 240021264 646567936 32929686 3611218 22321958 2790395 3255 9201.8 21568
2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACID 15075198 6239635 2632747 16811852 4268446 10649109 10096092 22729684 14985476 6069491 7694505 9573333 1698989 794754 20210798 3323245 500954 531665 215343
LEUCINE 7581435 66214040 5175457 11827160 53727596 20302382 6623276 31141828 105601408 27798616 5782432 24705064 52544212 120771512 88678696 4349408 9098390 3397835 844601
5-(1,2-DIMETHYL-4A,5-DIMETHYLOL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID 94798 4827 51196 10502740 4827 4827 4827 4827 1079972 735124 78239 431553 41740 40017 4827 117370 11679 11658 5985
2-AMINO-4-TERT-BUTYL-PHENOL 152387 181656 60540 106560 359094 26440 272027 26440 1931897 223279 26440 697141 2214115 26440 183556 186908 64034 26440 9252.5
2-(1-BENZYL-5-METHOXY-2-METHYL-INDOL-3-YL)ETHYLAMINE 3965228 367435 10637821 12693553 367435 4648837 367435 2160291 2469218 1226016 2573148 9951950 10917079 5428069 420319 1116751 1398634 794828 367435
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6AR,6BS,8AS,14BR)-4-CARBOXY-8A-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-DIHYDROXY-6-METHYL-5-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYOXAN-2-YL]OXY-4,5-DIHYDROXYOXAN-2-YL]OXYCARBONYL-2-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID 54846208 49252256 84071192 1012092288 969860 127516 636234 171811648 1114297 28312252 817326 738533440 324633 98312 601770944 43400176 151805 41837 61205
DG 18:0_26:6 1459586 6649897 260537 404233 6064922 525080 1692393 5391 510164 120226 4409112 5391 31332414 18577680 176824 460220 7761 16422 5391
(4-CHLORO-5,6-DIMETHYL-PYRIMIDIN-2-YL)AMINE 54621452 39850412 3717629440 6558016512 11316261 94248032 181307440 45950600 6972801 46005800 18735580 77214568 1712854 2242285 2687971 78396440 347383 173053 51308
2-(2-AMMONIOPROPANOYLAMINO)HEXANOATE 19929530 66043 3696 1613066 50493288 46435512 74633200 1811160 628988928 10846817 188569392 11590576 2505389 31861302 957176448 48223220 3696 9201.8 9252.5
5-AMINO-3,4-DIHYDROISOCARBOSTYRIL 308378 506036 15851542 901829 1941612 2612046 522994 140406 1373232 3493683 1725300 265157 282574 78472 595530 997325 128132 56425 14494
(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-1-ACETYL-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-3AH-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID 12573797 9706368 10881164 3235394 5636125 29781428 5021416 4985744 9278161 2697490 75417104 765385 489584 1922544 12563292 7127272 36178384 58634 53693992
12-HYDROXYSTEARIC ACID METHYL ESTER 16740284 17170628 52615400 59539388 13369290 233997808 18274236 2285176 22215412 10208794 9713742 13907972 30162314 47794968 15592776 31106420 5785090 1218213 642654
L-PROLYL-L-PROLINE 196903360 1678584064 638214016 44989488 2720948224 15313183 789509952 9934365 352568384 17258794 377345856 23204404 3088278528 25023190 633013376 17496870 441690 110316 114232
SULFAMIC ACID [(1R,2S,6S,9R,11S)-4,4,11-TRIMETHYL-11-METHYLOL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER 1687679 539241 316784 1459179 103909 113836760 903526 2190978 1273909 19065960 6012961 494269 1475682 8570572 292772864 275614848 15110 10418 44796
FEXOFENADINE 11074 11074 68738 11074 26352332 13828880384 11074 219433 1899424 547784 469992 1551549 11074 11074 11074 11074 11074 9201.8 9252.5
(25R)-CHOLEST-5-ENE-3BETA,7ALPHA,26-TRIOL 88135368 51619024 45184512 26266004 37843668 55899584 39222932 15115016 64059208 16282997 662646592 83919344 8089145 14073104 93417864 13884340 202711 188264 23391
(2S,3R,4S,5S)-4-AZANYL-2-[6-(DIMETHYLAMINO)PURIN-9-YL]-5-(HYDROXYMETHYL)OXOLAN-3-OL 10256775 21786500 2881783 10537004 151628 39851572 4032951 15391106 4718576 4102760 52691936 159992496 11344930 6956034 13233743 27150080 149739 236779 90665
CAFFEINE 95671408 12571904 45581916 226263968 3962718 12670394 550222080 742861248 152350640 865925952 39305676 8166392 3681403 475444 482928736 200108 162164 313488 320065
(2-AMINO-3,6-DIMETHYL-PHENYL)AMINE 4405457 7024380 453624 9728024 21698858 9634795 10404420 5048390 4857118 4437875 3542643 15747297 2833518 2302837 7025020 1753910 128306 140878 162139
2,5,7,8-TETRAMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OL 97485040 77115208 386321056 330765024 32943050 299674944 11119174 120561184 72145200 23867992 5854384 230495728 2659587 11402238 47571692 29730076 447003 299451 216497
12-HYDROXYJASMONIC ACID 13187877 1875743 121520560 10042125 27539828 3020492 75012912 1718603 214687264 993601600 120793376 21817580 38478704 7455164 128967120 28183104 194046 254735 353011
2,3-DIHYDROXYPROPYL (9Z)-OCTADEC-9-ENOATE 888118336 836825728 3772377600 4189930240 892878016 7773390848 716113024 173074752 1436453248 575873984 364137056 272139840 1550208384 2948886784 752293120 1954864256 2227523 1557584 968083
ADRENOSTERONE 4161638 6701443 1864869 136333792 3997306 29987424 6947 6947 33118812 54345800 16053426 2865843 1150202 13731835 15734350 9839219 283087 6947 350032
6-OCTYLTETRAHYDROPYRAN-2-ONE 6533565 1164734 181725008 190739040 17974278 2366772224 2312163 99052104 98601840 20347050 127390168 276510112 226179424 215903856 74819416 36391392 18999 309087 188129
(2R,6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-HYDROXY-3-KETO-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-ENANTHIC ACID 10044222 11181001 2701855 12042459 7408772 4033624 18393926 1536778 13428983 677039 36151440 6863721 20355406 8413265 26887482 5480087 11814.4 9201.8 9252.5
1-METHYL-9H-PYRIDO[3,4-B]INDOL-7-OL 177616 115744 154416 154129 158400 211113 138329 2881699 93013 1545394 490600 269545 40942 57591 566583 510196 11215 33341 9252.5
N-METHYL-L-PHENYLALANINE 15438068 10819999 2614792 24836984 17356196 35193756 44963868 64296692 90646600 71723160 14199930 23442242 5429452 4660289 4629037 7352269 129980 206303 157299
CICLOPIROX 6972919 1107088 134847 6544907 633703 1816166 1334094 4768025 1383173 2923198 4039263 3608501 614824 572832 1514827 21402782 102900 9201.8 37095
(E)-6-HYDROXYOCTADEC-4-ENOIC ACID 328098752 9759533 39447096 28351386 1114024704 10153111 198629888 8434565 3489972 3216266 10042273 3557140 3761455360 26237034 54049948 6693456 2388871 313629 90907
1-(CARBOXYMETHYL)CYCLOHEXANECARBOXYLIC ACID 2474580 1182323 915771 8083910 1329541 1968171 27577036 140959 1254011 11698502 319304 98995 665392 1077780 1022839 8373299 11814.4 9201.8 9252.5
3-(4-TERT-BUTYLPHENYL)-2-METHYLPROPANAL 693743 875582 54618 448307 3891352320 3899983104 9112238 1322694 4830317 5302065 4171087 1359004 3287970 10592913 34661644 1961320 11814.4 10493 10817
2,2,5,7,8-PENTAMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-6-OL 520578 4090345 296102 26804060 12093143 37995076 29754206 7212230 3958737 1905636 2676684 22247322 431647 4137376 28161210 1960836 483628 22692 671989
2-[(2S)-5,5-DIMETHYLMORPHOLIN-2-YL]ACETIC ACID 1580167 2230259 2369667 1925143 1723407 1403836 15627730 39063828 32607826 18662874 3378713 2503990 1827547 1262032 3912407 2326498 254428 1023221 2052622
VITEXIN 330813 72261 37983108 12115 6380963 97261 3497999 12115 853299 246457 1941763 12115 167509 138129 185258 760193 11814.4 9201.8 12115
(5E)-4,7,8-TRIHYDROXY-2-(2-HYDROXYPENTYL)-9,9-DIMETHYL-3,4,7,8-TETRAHYDRO-2H-OXECIN-10-ONE 24920996 6611377 11214686 31081162 35076772 3323905 25520214 1512265 35754352 29796538 22678398 5597560 5090848 620630 25522182 3653400 20530 10484 20888
ACETIC ACID [(2R,3R,4R,5S,6S)-3,4,6-TRIACETYLOXY-5-HYDROXY-2-OXANYL]METHYL ESTER 1629209 5586404 1039886 1363869 971438 128671 3241916 4139310 945150 1553816 1501090 7343999 852491 128671 2683759 665423 349144 292734 168943
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE 8370718 656979 1293104 71860888 2879602 2133989 5953181 51485 133881 739150 11351259 7150356 3682151 3619335 8357015 2776746 17885 12959 10574
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-DIMETHYLHEXYL]-3,5-DIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE 52881056 29395354 23111002 14816174 16397919 30216802 7976152 4521453 24796480 6930327 408437504 38806388 2882495 6245212 50909604 8999098 23072 15336 10523
(2R,3S,4R,5S)-HEXANE-1,2,3,4,5-PENTOL 10379269 8181449 401977 20031650 1625693 27954450 9671948 24680066 32819652 527806 6944037 42115224 750950 3090628 24349842 3619553 99142 147418 200542
~{N}-(4-FORMYLPHENYL)ACETAMIDE 1003026 8775913 493925 65815140 2131164 353633824 1165413 100941560 10320970 21560688 1170504 172469696 2334898 5052859 12707759 34119448 2538207 207706 258913
(1R,6R)-6-BENZYLCYCLOHEX-3-ENE-1-CARBOXYLIC ACID 14028470 13448643 780221 15164065 35534832 44171 7714510 1952437 21596786 21544468 71185568 6692412 47159876 26353722 34521788 2717294 268941 44171 154052
(2S,4AR,6R,7R,7AS)-6-(6-AMINO-9H-PURIN-9-YL)-7-HYDROXY-2-SULFANYLTETRAHYDRO-2H,4H-2LAMBDA(5)-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-ONE 8257955 51128288 23217716 137504832 20893376 37369592 71490024 20515548 14870270 67437128 45124820 94243064 20940042 250573392 3141966 46282084 736597 809518 649744
(2S,3S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-3-METHYLPENTANOIC ACID 14409244 5690340 3280601 5628620 9589620 76403584 11889225 2301226 4238370 31712424 7360095 20031296 53396748 216369104 4234321 26754390 4940 15709 17483
(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 86926704 286447104 2033223 5729250 37188076 2608883 34098944 7143359 66549916 19876562 36873072 29780644 310922496 166382592 3016037 827660 38744 64957 44678
1-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE 957957 15033929 665309 193679536 1856724 116287704 1931191 21963414 3104926 45549288 809082 489055584 5311441 6192643 192984 35372556 170979 334265 194061
1-METHYLINDAZOLE-4-CARBALDEHYDE 139536 10716 169094 79270 2029661 18603218 393242 185479 319710 1520975 2391414 156209 1253183 461476 604055 1649039 138232 10716 12656
[2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 9426765 79260448 4581817 558261 56274488 22236896 11511837 1677242 78252480 3466210 1200719104 11559202 12365750 47330500 52600644 1233509 251922 85527 690026
4-(2-METHYL-1H-IMIDAZOL-1-YL)-2,2-DIPHENYLBUTANAMIDE 588379840 270172256 79066 14687154 27623854 52278208 79066 84227192 5139152 17409322 79066 83651384 15110202 6645631 353723296 9902709 11814.4 9201.8 9252.5
(25S)-3-OXOCHOLEST-7-EN-26-OIC ACID 16900374 10785494 6993208 2051740 18333136 2599893 28407750 5549090 5824180 1380408 65521376 4876181 5016674 4323586 38454096 4289538 45429744 57201632 52335196
(1R,2S,5E,9E,12S)-12-ISOPROPYL-1,5,9-TRIMETHYL-15-OXABICYCLO[10.2.1]PENTADECA-5,9-DIEN-2-OL 12840312 2697650 252372768 1998978688 13924774 56943032 6961308 5919180 82814712 220797200 47245280 183347376 1026498 5716685 3992853 9817749 26913 208229 64352
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID 277109568 272728608 89556136 81819784 163842496 441263360 104763128 26425418 86075232 136177520 297536864 385344704 584134528 893904256 41287692 69666896 1577261 3380337 3114971
1-(2-HYDROXYETHYL)-2,2,6,6-TETRAMETHYL-PIPERIDIN-4-OL 17728404 22626858 5716387 2758998 29567630 34784004 19449606 12931187 49129888 35557192 44048476 27689738 168434016 38618500 37413156 19746164 368339 2704451 2873022
4-KETO-4-[(3-KETO-1,5-DIMETHYL-2-PHENYL-3-PYRAZOLIN-4-YL)AMINO]BUTYRIC ACID 2370364 3222379 463131 4736971 3258401 5248213 8009709 12832001 6458684 3578271 6158575 8819174 3370176 2072639 1203089 5383701 452321 484541 83122
2-[[4-OXIDANYL-1,1-BIS(OXIDANYLIDENE)THIOLAN-3-YL]AMINO]ETHANOIC ACID 4052004 13553460 18632060 17816906 1165331 13893778 7007232 6465454 2435375 31058328 19688792 42384332 1038061 1924134 13967311 50563968 11485799 2739153 79062
5-(2,5-DIHYDROXYHEXYL)TETRAHYDROFURAN-2-ONE 13477822 5238248 378870 4519775 23936924 382794 6539433 16492359 1209111 1390715 3055670 4471062 12045456 468301 5659444 1540188 15173 15305 9252.5
3-(3-KETO-2-METHYL-2,5,6,7,8,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL)PROPIONIC ACID 1635480 1920206 429269 7630530 4501236 2875628 1214295 7598883 5455505 3951817 9021230 7845306 693390 2112485 1211593 2901872 464754 65089 429146
5-(HYDROXYMETHYL)-4-(METHOXYMETHYL)-2-METHYLPYRIDIN-3-OL 5601329 88539728 2144882 53625236 13514708 287480576 3749983 37321656 22359510 59564684 2763576 180328464 1513176 13967708 6002044 38788836 4162445 2677225 444661
(4S)-4-HYDROXY-3,5,5-TRIMETHYL-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]CYCLOHEX-2-EN-1-ONE 3152737 3560713 2489624 17674160 23901876 8760224 9446456 3844770 26051302 27630274 36670656 8524857 4877513 11140261 17452120 5659102 1379581 741463 894920
(3S,5R,8S,9S,10S,13S,14S,17R)-17-GLYCOLOYL-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE 8384466 7860494 568665 15172179 5467864 6093018 5192424 46111856 18276088 5608539 6751789 15604886 1771406 4190852 39887780 1770302 15530 11170 9252.5
N'-BENZYLACETAMIDINE 3758968 3054564 31351026 7929043 2797806 22797574 6808023 21733308 2208249 4278453 28792664 2327554 5063844 4269382 5741131 5613901 3579242 990305 2361431
(5Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-(3-OXODECYL)CYCLOPENTYL]HEPT-5-ENOIC ACID 234589 234589 234589 543896 82096216 101446472 234589 2854500 2197814 928821 234589 2326766 683122 454857 939926 797033 11814.4 9201.8 9252.5
1,4A,7-TRIMETHYL-7-VINYL-3,4,6,8,8A,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID 503701 15560 1051496 63965004 15560 49006480 18183618 15560 17913824 15560 3984188 15560 111463 15560 934408 15560 11814.4 9201.8 15560
L-ISOLEUCYL-L-SERINE 4776695 4358397 1583396 11525048 2901767 21023962 5822393 7609141 8666078 33740204 128806416 3871606 32091294 47173628 1769287 149626544 11814.4 17562 9252.5
1,4-DIHYDROXY-1,4-DIMETHYL-7-(PROPAN-2-YLIDENE)-DECAHYDROAZULEN-6-ONE 6203612 2429173 1046259 5506631 4423234 10728474 7632098 3678145 3382134 3950043 3562459 3136649 2484086 6617587 4432546 4439272 462170 130226 72827
L-TRYPTOPHYL-L-TYROSINE 1259018 421082 377266 407577 1514752 631704 3052199 6821660 1378424 3919440 2564047 1204903 1064749 31459674 2793677 1323906 12203 9201.8 9252.5
13Z-DOCOSENAMIDE 1676464 1101534720 3623571 902961984 955704192 1014509376 799025920 1198250368 1638333 200596 752566784 850909376 1208901760 1197900800 862795 735101696 3989218 3133114 2617963
7-[3,5-DIHYDROXY-2-[(E)-3-HYDROXYOCT-1-ENYL]CYCLOPENTYL]-3-METHOXY-ENANTHIC ACID 11857298 639780 13186319 282587 26334136 25544026 14855330 532449 1946113 274259 4538182 352079 10711899 585406 992899 1065051 11814.4 9201.8 9252.5
(1-CYCLOBUTYL-4-PIPERIDYL)AMINE 19890510 1106234 116138 116138 10577387 20118322 6576408 5678165 9770274 8335417 1134435 5118604 542317 1803898 9091700 8045072 11814.4 9201.8 9252.5
(1S,3R,5S,8R,9S,10S,13S,14S)-1,10,13-TRIMETHYL-3-OXIDANYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE 91105 1256351 2163627 18431898 91105 5197966 1223432 4051287 4008164 23610944 1777327 4649972 91105 91105 1531725 1722149 116939 91105 114379
N-(2,4-DIMETHYL-3-NITRO-PHENYL)ACETAMIDE 3061483 91065280 359097 63774656 3180091 5911716 1404345 156905696 840090 5313117 1248062 3085687552 1386327 3439107 1498743 4735911 590225 868610 1458640
4-KETOPIMELIC ACID 15113367 17223774 712445 1447486 12071588 3752932 45052204 9376131 109132008 545586 58704868 7250422 2632494 6988451 13659239 6226933 745792 1022431 9252.5
SKIMMIN 29544404 5513887 2999618 44100536 2028374 6816367 4424744 8046344 26791686 8683611 1522091 20914772 1131003 1082371 2624617 3386180 632564 226211 515281
JUNIPERIC ACID 9864369 19187704 6511042 91790496 66021772 1510955776 3971947 96790016 52675004 45669316 316963 444496064 42543820 303411392 10373661 78220576 667064 276324 106234
GABAPENTIN 701938944 12478782 12278232 2661683 5610336 4349960 842646 1524181 4160986 1886663 64386992 940247 25520622 712790 16171898 751041 326583 446989 116822
4-METHYLBENZAMIDE 4983606 23441340 860610 41966700 3887882 103995760 6112865 50433960 10745430 25731746 1553726 127428064 4915669 28510346 3905256 49771592 11814.4 6243992 731498
PENTADECANOYL-EA 102820464 74151656 12786237 30978552 27162302 103965472 10997087 35069644 21475106 4826504 69899152 175805568 94523384 2671862 8515265 15500385 389560 596327 241662
2-AMINOINDANE-2-CARBOXYLIC ACID 3432251 5593653 441101 4791337 1631052 7548836 1053568 2054920 3310031 8810921 5628598 8140836 6531782 12338109 2058443 4793161 206605 12419 19660
METHYL (5Z,9Z,12Z)-OCTADECA-5,9,12-TRIENOATE 112086632 7362684 23882546 565431424 206251136 394302368 297209216 1842374 819102912 8654116 32075266 14893667 29780832 432064320 34625768 944792 303519 410408 254145
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL OCTADECANOATE 13984317 28237386 8639381 11397417 23354114 13689379 19818122 5536036 13334069 4653574 24431090 13002983 58699624 46478876 6537637 9967221 367819 365811 767113
3,12-DIHYDROXY-4,6A,6B,11,12,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,11,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID 150355 4279 79940 196065520 75546 1871067 66000 282035 798447 21897922 1927003 1356079 55389 53359 1010486 971337 4279 9201.8 9252.5
2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID 9591551 2732708 1258243 21361438 3182954 5848404 7297233 33312178 10088947 5095778 16439248 58245352 5503711 17911386 4107626 100005680 302836 33407 41284
2-[4-(2-HYDROXY-2-METHYLPROPYL)PHENYL]PROPANOIC ACID 91855264 78416616 3193746 3102428 82582888 27112094 51851060 403966720 2401957 1049403968 57174412 95867416 1529750 1027780 157471 30591272 228754 222956 211956
3-AZANIUMYL-3-PHENYLPROPANOATE 18856368 16327277 4459150 29285496 65638960 28026882 44809632 3921130 45346404 22244092 14124655 32083262 109711664 51653364 95565440 24035444 111728 411610 255770
(2S)-1-[(2S)-2-AMINO-3-CARBOXYPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 22782786 47979616 2434200 29262422 31030234 36244904 37113380 30003564 14376239 29714318 20634558 43052664 171514624 84205408 9448782 22360844 1079 9495 12220
(2S,3S,9R,13R,14S,16R)-17-[(1R)-1,2-DIHYDROXY-1,5-DIMETHYL-HEX-4-ENYL]-2,16-DIHYDROXY-4,4,9,13,14-PENTAMETHYL-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-1,2,3,7,8,10,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONE 1384391 1953285 209226 3778612 15064414 3601549 2512297 27268390 13608120 9344405 43378588 26376386 1840905 1199053 7181764 7478736 15955 12036 9252.5
(9Z,12Z)-8-HYDROXYOCTADECA-9,12-DIENOIC ACID 1177238 1024393 20020756 2190283 2549827 23412190 1179495 3265846 1201863 630968 2527118 11536674 969379 19755842 1631988 1831908 413147 282799 298228
TANGERETIN 49369 34202 48500280 116699 7137691 29393224 34202 34202 1529625 58940 34202 34202 34202 34202 34202 34202 11814.4 9201.8 9252.5
CHAPS 319888256 1528949 1311195 544024768 243922 202084800 201012 545635008 4108191 2481377024 7075471 1029470528 2169317 519617 1479667 113994240 284317 146128 9252.5
N-OLEOYL LEUCINE 54484684 8663876 64856288 10816983 18780944 90226424 18729934 17881516 62649176 4474898 4065384 164994496 137456656 147190784 367100416 2563097 22353 123219 172662
3,5-DIMETHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE 53408 353068 6676052 73959864 53408 53408 294331 147950 53408 53408 53408 53408 95295 53408 544832 1560251 11814.4 9201.8 9252.5
ETRE(5Z, 8Z, 11Z) 1050443 5766973 79446000 54370876 8261376 342421056 314702720 1236950 27381300 86708168 2653978 779354 1619269 2840607 10635403 2565869 43807 19056 13754
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE 2992788 2461342 1594424 3485629 456547520 8000875 18647964 43582876 266885408 55649916 4251739 11649553 2030100 1594880 2751009 34329660 109340 1509338 2250322
(3S,5S,8R,9R,10S,13S,14S)-3-HYDROXY-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-ONE 266469 106503 1181539 163683072 1506809 10375574 4854957 1807241 5099213 2406922 7214769 1789434 2664010 1792116 2710439 11431760 49533 10424 9252.5
ECDYSONE 4258834 5104568 2914082 36549432 22876102 13392566 45050936 5600954 10718563 10520313 5260906 18109136 48274652 41654892 135443760 80390472 365345 464179 327218
OXYMORPHONE 967571 35864248 91462 5761679 7227066 5468216 15175890 168490128 2774121 2475099 1288649 142919152 3149967 586916 186287 5221508 57254 9201.8 219975
(1S,4S,9R,10S,12S,13R)-13-HYDROXY-5,5,9-TRIMETHYL-16-METHYLENE-TETRACYCLO[10.2.2.01,10.04,9]HEXADECANE-6,14-QUINONE 1131159 6803654 765246 14681408 1543402 3800717 2161112 2568732 2029775 8694037 775917 6568046 1132051 1344030 2670927 2488353 191376 1246103 106188
3,3'-(7,12-DIETHYL-3,8,13,17-TETRAMETHYLPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID 34301632 22429418 466373 30374414 31560606 270158848 4046183 6005733 1581461 2782248 79734760 313508160 5831762 10514419 6731447 59089164 11814.4 9201.8 9252.5
QUETIAPINE 74048 93295 92278 74048 74048 74048 2536913 74048 760580 74048 4627124 74048 74048 74048 2070080896 757956288 11814.4 9201.8 9252.5
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID 368918 4680763 1267481 5431184 5442451 1323154 1983129 4456845 4847191 4005631 10359864 368918 4125601 5010694 6449201 8823191 368918 1821026 3219196
(2-AMINOETHOXY)[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPOXY]PHOSPHINIC ACID 7998611 10177278 17041206 14527266 6343479 21749748 4857006 935029 9966132 743232 16170244 1363929 15260305 11789041 5088503 10210242 352961 26237 19612
(13Z)-ICOS-13-ENOIC ACID 10686642 2089903 9916937 51453992 307079 35105108 35431520 37696224 73384952 838221 28831 246742 1348270 871362 159472 351928 997790 562214 1122799
(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDE 7501587 8578385 3958425 9706443 112191560 52298528 7897067 544372544 19671704 12826447 58321368 94299800 6331845 5116497 30728682 3989867 122414 214355 59231
1-METHYLGUANOSINE 4490153 573532 20759802 1030582 3021888 12142208 21875370 3747039 10828896 10238178 17820040 917651 10976147 1684854 2481538 1571785 11814.4 10596 9252.5
5-[(E)-5-HYDROXY-3-METHYLOL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID 8703070 4374047 859203 12067914 896364800 47784276 168761856 4743776 100376512 41223196 170327152 14304317 1108689152 6260077 97248576 17536014 481991 131675 99624
5-OXIDANYL-3,4-DIHYDRO-1H-QUINOLIN-2-ONE 2993545 6547080 1359491 368891488 3961670 6041017 2962042 7227053 4373566 4106027 2778900 10944502 243374 1199080 479246 5425039 529287 240853 358354
2-(PHENOXYMETHYL)-1,3-BENZOTHIAZOLE 130780 5603 5603 48121 27680538 16179212 5603 5603 73866 5603 5603 5603 187779 393959 6749267 42903 11814.4 9201.8 5603
L-ISOLEUCYL-L-LYSINE 1814645 2072123 839102 8159547 971236 42375888 311821 6262501 2847808 31238032 5142403 25585584 16767318 87495376 5701445 73194120 11814.4 4147 9252.5
CIS-VACCENIC ACID 139532208 106455344 440998784 300557184 37519600 704359040 33116672 20423780 77889832 73431264 49717920 51187164 50434128 293916128 38091716 108036448 200332 1345024 511022
N-OLEOYL PHENYLALANINE 62192828 30948766 29520586 29279754 25468804 55184928 61020300 12437670 128201920 18309528 12638105 78102968 43719484 274448000 572123776 45213780 18399 11539 12384
TRANS-ZEATIN 718921280 653930624 183148512 50591728 1222280960 4370015232 5123575808 2813054720 1281777408 1826134528 4595391488 5875303424 1710565 9629720 33079316 5791188 627126 247854 29904
5-(2-METHYLPROPYL)-5-(PROP-2-EN-1-YL)-1,3-DIAZINANE-2,4,6-TRIONE 29759384 10120183 80739 3174623 309976 732774 28773988 110477056 27336184 1588444 18904794 2859344 446161 164145 377325632 12011256 425794 243486 41945
(Z)-N-ETHYL-7-[(1R,2R,3S,5S)-3-FLUORO-5-HYDROXY-2-[(E,3R)-3-HYDROXY-3-INDAN-2-YL-PROP-1-ENYL]CYCLOPENTYL]HEPT-5-ENAMIDE 2315509 150249 373728 234328 187348688 3534880256 5904627 76773 1937908 76773 639465 76773 2199438 76773 2224444 131365 105408 87439 76773
2-(2,6-DIMETHYLMORPHOLINO)ETHANOL 1249237 3697405 696544 10385592 4418577 7792415 2781741 7484978 4587605 1421132 7955566 1972310 2565487 3969647 6065694 2041496 111285 726612 338292
1-OCTADECANOYL-RAC-GLYCEROL 226823248 557583232 122336232 134653888 359669632 178355104 275116768 57948756 159251024 61527036 419615360 251634272 832512256 628597632 72598272 119374448 5937385 5840682 8198084
2-AMINO-4-(2-AMINO-3-HYDROXYPHENYL)-4-OXOBUTANOIC ACID 11988249 10681984 6384521 17405192 236919424 103319264 208035904 911551808 36364436 6989596 102656368 196601840 15006655 7015846 72243728 8533899 50974 23895 9252.5
CAR(7:0) 14485641 9668899 1218286 17004968 19141182 2672754 18132440 2410205 22974834 2104488 16223683 3098045 15927501 1028903 22976084 831801 271532 245030 468614
6-[4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZINO]BENZO[B][1,4]BENZOTHIAZEPIN-2-OL 146086752 17566918 3709383 2966982 116286264 3174330 120806416 14946546 138573600 5665585 126321160 8301345 18506844 2202599 174314192 5130029 24484 30802 9252.5
2-[2-[BIS(2-HYDROXYETHYL)AMINO]-N-(2-HYDROXYETHYL)ANILINO]ETHANOL 11137197 11092240 1443752 11436137 3460858 40571152 1509522 11527261 5087122 1938397 7689907 6176284 410207 32474084 8359179 13982730 240369 11342 9252.5
METHYL (2E)-3-(4-METHOXYPHENYL)PROP-2-ENOATE 397582 208598 4580775 49912664 8758292 127378344 114636 1764826 85358 2981192 105507 3177982 303819 2544678 211218 9341719 15205 15231 13555
(2R,3R)-3-(ISOPROPYLAMINO)-1-(7-METHYLINDAN-4-YL)OXY-BUTAN-2-OL 5929976 2249308 61597 10805 3971669 14530175 1774927 2258023 8540630 10805 8799700 3352226 272215 10805 1042997 1665753 10805 9201.8 9252.5
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 290662240 353092384 380999 211876 153584384 94666144 7762463 41790524 724676 28699412 37603988 1840915200 7787806 118788136 8233562 1046559552 54068 171370 24118
(2S)-2-[[(2R,3R)-3-AMMONIO-2-HYDROXY-4-PHENYL-BUTANOYL]AMINO]-4-METHYL-VALERATE 26176486 30039208 155113 17773168 2763390 3739704 7897142 2353122 1464235 3007820 2283784 1418853 2896453 3233690 897546 5297750 13356 10741 9886
9-[(2R,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]HYPOXANTHINE 6445529 274626 44997 3914550 1711246 60298120 4806197 60953928 3877267 51179676 3078219 20860584 853520 1078948 3586061 46647356 11814.4 9201.8 19442
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID 5660554 200793 1351840 18189872 1223863168 5657241600 2613643 21078982 1715380 7170365 12098577 15680296 2344048 9350 2929368 951926 73688 9350 9252.5
1-(3-CHLOROPHENYL)PIPERAZINE 173974 139762 53031 53031 53031 53031 21971894 8862988 53031 53031 730981 53031 53031 157659 723213 244366 516551 86857 9252.5
CADAVERINE 13543714 15335423 401847 330761 26154480 1424151 4385171 4370588 4079339 1474550 1436647 16607051 17354 10986138 17354 10003333 66199 65925 17354
(2E)-N-[2-HYDROXY-2-(4-HYDROXYPHENYL)ETHYL]-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENAMIDE 35462100 12174209 148920 14892799 44638508 21386578 1682539 5138811 1600658 1249158 788961 1532004 1269615 886516 85908 862327 13916 9201.8 9252.5
13,14-DIHYDRO-15-KETO-PGF2ALPHA 1342904 3412714 96197 3784826 8974348 2542037 2958770 2756646 4468192 667447 1865395 2141974 1638124 6228298 50080832 16153362 26149 23983 26132
(3S,4R)-3-(CARBOXYMETHYL)-4-(PROP-1-EN-2-YL)-L-PROLINE 243981 243981 661354 3120302 6361967 2128182 4899873 66301416 11191633 20823248 3114555 2109318 4501063 243981 2250353 1994210 489703 3194299 484030
3-(6-HYDROXY-2,7,8-TRIMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-YL)PROPANOIC ACID 2955602 1995671 35681 2591292 4651022 6610314 6297989 2246826 105586968 4690935 51388896 3169475 5926753 6498704 16351016 2638175 115102 63559 28859
(25R)-SPIROST-5-EN-3BETA-YL ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[ALPHA-L-MANNOPYRANOSYL-(1->4)]-BETA-D-GLUCOPYRANOSIDE 89473 111183 39426 18166630 499227 10219263 526894 3733898 176043 80868680 10885078 853277 2910943 252929 2959978 2850772 11814.4 9201.8 9252.5
L-TYROSYL-L-PROLINE 218709776 340136352 13086475 9116686 314149120 345239744 199681168 67446720 207489200 361829696 343334176 253771120 353848448 1789936000 214127280 238786688 17191 14438 9252.5
5-(5-HYDROXY-3-METHYLOL-PENTYL)-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID 2911250 4428168 3271693 338038336 21999610 3872187 364679 5365975 80101704 21965452 5399751 19063790 1349697 8439237 14476143 3424245 481729 212333 327791
2-(2,2-DIMETHYL-4-PHENYL-TETRAHYDROPYRAN-4-YL)ACETIC ACID 674036 559494 8685 712279 46386424 55840680 873677 2908492 86382 1150087 1816144 1018193 909797 344704 2353403 788746 11814.4 9201.8 8685
SULFAMIC ACID [(3AR,6R,7S,7AS)-6,7-DIHYDROXY-2,2-DIMETHYL-3A,4,7,7A-TETRAHYDRO-[1,3]DIOXOLO[4,5-C]PYRAN-6-YL]METHYL ESTER 110410 110410 739322 1374484 245292 3315228 121610 142132 110410 110410 196605 739388 2231972 110410 19646800 4561083 7375099 9201.8 13215090
2-OCT-7-ENYLGLUTARIC ACID 3082986 541818 377133 173454032 12034723 16308084 11935494 5200464 6945652 118929080 1767480 5736690 597615 717356 1936074 2644710 741906 136003 406843
(2S)-2-AMINO-3-{2,4-DIOXO-1H,2H,3H,4H,5H,6H,7H-CYCLOPENTA[D]PYRIMIDIN-1-YL}PROPANOIC ACID 12996312 12852579 74852 50241 19805310 3269089 247206 331676 550677 89742 114270 14002963 2466012 5715415 1949310 5620061 7045 7870 2003
1H-INDOLE-6-CARBALDEHYDE 118021232 64643916 11702599 349410304 20746272 537175616 8424815 71699128 26527534 72323608 424886304 143548144 10817433 64621404 9581184 212248000 20294832 4405751 665485
3,4,5-TRIMETHOXYPHENOL 712793 539021 340437 2194165 1160490 1365537 763333 12748944 2069444 1890159 728879 2609983 651922 279926400 220899 1627787 193460 86271 50339
L-LEUCYL-L-PROLINE 524902560 2143611264 155774432 2051778688 1474473984 4218542848 848619968 1734564608 2073229952 4827621888 4346800640 4298455040 2607396608 3342464000 1612466432 3589600000 295715 392148 785665
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID 120579320 144029584 31111092 313797984 649906432 298027680 29784654 109819104 79903104 283871776 79669224 337676480 88201904 463623872 1390145280 217586656 11814.4 3286538 1030962
4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE 30197344 4910564 1104492 2600066560 33086290 51900264 25645788 24405750 587334 48133856 9884159 108928624 1395537 3845549 122189 45287832 419495 155502 368143
1-METHOXY-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENE 8478598 25470578 220189 6864480 26251024 89762680 85118168 71278024 1205899 60626028 4224195 14656807 36172588 3396104 3658095 5918597 1008558 583705 1426
(E)-1,7-BIS(3,4-DIHYDROXYPHENYL)HEPT-4-EN-3-ONE 1158999 2677047 1743719 4977870 3268855 4103826 3206169 4061256 3748182 2827294 2926857 1383948 9236317 2819359 2047291 2250700 9610347 3305754 5816217
[3-HEXADECOXY-2-[(8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE 8128902 31615384 679984 15169 14223254 303460 3862126 4524565 11169750 3900514 5016540 11244937 26229968 5273598 1991910 2142295 16645 15169 9252.5
DOMOIC ACID 2719967 13183099 22569032 61125640 6423967 110573136 3941280 25976828 4326210 98227408 2846780 67511272 715975 48105228 1121183 102217584 13491 7452 54954
3-(4-NITROPHENYL)PROPANOIC ACID 8821600 106158 137526864 921947 3172626 1041256 155522512 10264531 705687232 18424532 2349720 2175788 901351 2351869 10043342 9833403 11814.4 138332 59314
5-HYDROXY-7-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-HYDROXYPHENYL)HEPTAN-3-ONE 805895 298989 9551940 777145 2544678 7574 3913005 7574 556605 64447276 4703281 7574 384611 11227637 3546675 7574 115161 7574 16240
4-METHYL-2-PYRIDIN-4-YL-5-THIAZOLECARBOXYLIC ACID 9424340 788684288 29957276 88931 104585 5574712 120683 157670 78490 120996 68844 86357 1883061 19313 50493104128 7874428 688639 78820 19313
(2R)-2-AZANIUMYL-2-CYCLOHEXYLACETATE 6704162 4741433 831414 4459568 85222928 11309981 3608353 2908646 14678664 7394975 1710181 12810030 17481772 7398971 61449716 3115472 451504 628261 1433481
3-METHYL-3-OXIDANYL-5-OXIDANYLIDENE-5-[[(2R,3S,4S,5R,6R)-3,4,5-TRIS(OXIDANYL)-6-PROPAN-2-YLOXY-OXAN-2-YL]METHOXY]PENTANOIC ACID 11413167 37798552 1583346 11000295 12918539 8044486 3887321 20455750 9858244 3755532 5134633 12762594 765477 3847854 7409696 3043141 1154007 2932274 860011
(1S,2R,4AS,6AS,6BR,10S,12AR)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID 23376290 757348 42138848 112181720 7058819 43649708 184060816 110434168 161037200 17981602 20215346 17375678 795916 3247320 22896898 102010032 14787 20835 11705
4-(AMINOMETHYL)BENZOIC ACID ETHYL ESTER 2545836 5454194 21826474 1179929 175775 1847280 463296 2641246 1174598 2777884 3878652 3193161 911412 1767768 1925924 4074292 168153 507869 385809
ACEXAMIC ACID 37222868 10460496 5624504 7924578 41380888 6072623 3773584 28632080 3766155 1826326 41518812 12138809 3189506 24248356 20249960 4117585 4023019 1667242 10578740
MG(18:2) 994909888 409741600 5443863040 3621719040 922129920 6419196928 617791296 321062304 2113641856 1299183360 593316032 502396352 3812808448 3779978752 1764690048 5082778624 1102547 998965 451079
(2S)-1-[(2S)-2-AMINO-3-PHENYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 318502944 272932512 74511120 23320214 685823360 370208864 454029440 246893648 638870144 1240386560 1488776320 715035904 668067648 2347915520 641379840 655970752 15711 148798 162741
1-ACETYLISONIPECOTIC ACID 9954454 1190961 2797375 14275076 6838273 1512775 2801824 10833667 5160143 1966612 17421992 23279572 2500264 5768464 8269064 14186650 137041 94605 178921
PALMITOLEOYL-EA 84231760 53908524 39560376 13609511 45262760 38354572 33819360 2150503 45684372 9593215 236730976 92105336 100926504 24423982 32608222 24576490 233144 389029 340190
(Z,2E,4E)-5-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)PENTA-2,4-DIENIMIDIC ACID 856341 60927 3411691 23654812 60927 3465091 4420620 19835078 35114328 1838466304 999382 65138268 366784 16971866 3630484 159660576 103706 60927 194770
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID 24974276 20032606 660998 1802432 2891509 2769555 5471555 6695327 211257 2755243 2534545 1981979 2034599 159110 1144742 5322255 48020 18211 9252.5
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPOXY]PHOSPHINIC ACID 101026 283793 6192563 15622247 190243 118792880 7861758976 135836 123645104 1199065 1751299 540095 193351 617834 463396 224715 100443 25296 12532
BISABOLOL OXIDE A 4730048 112734 695053 50619512 16293186 2156343 1034873 1718444 2319686 2565608 13052970 2090405 56964908 1610005 2617866 4676551 564449 271723 359491
2-[1-[(3-OXO-2-AZASPIRO[4.5]DECAN-2-YL)METHYL]CYCLOHEXYL]ACETIC ACID 89316840 167430 84644 852712 173633 11405 68522 670648 39575 1697914 234446 79348 173300 107674 205871 502598 11571 11405 9252.5
(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-DIHYDROXY-17-[(1R)-4-HYDROXY-1-METHYL-BUTYL]-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE 239160000 222398960 28118028 193048432 340450240 107971680 193559968 81669848 368447712 139150272 438704736 69099016 372374848 49269720 356806624 62947424 12207 4016 8624
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACID 368640 204921 3336906 946671 543795 903900 784633 537435 779913 2689220 597233 865277 332176 174369 790537 422068 150120 9201.8 421180
(Z)-3-METHYL-5-(1,2,5,5-TETRAMETHYL-7-OXO-3,4,4A,6-TETRAHYDRO-2H-NAPHTHALEN-1-YL)PENT-2-ENOIC ACID 4298741 136592 40195788 70940592 174768 26801102 411595 12055472 4752245 376448 11393995 9579713 420694 1153398 3036912 1671358 212622 136592 174120
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-PHENYL-PROPANOIC ACID 15653517 9523515 4502193 8018949 19602086 25169564 17824098 21794562 43411468 173154416 28620838 13501347 56792272 361103744 21609828 40600964 2223174 714133 327108
[4-(AMINOMETHYL)PHENYL]METHANOL 798610 7285062 532073 5585553 5925154 2085558 10899112 11486757 4758053 6625217 6093676 7867181 1745211 947626 5949506 1224815 1435375 595592 498375
6-MALEIMIDOHEXANOIC ACID 123078072 19153414 84110264 19206668 105494768 5206860 243090944 28081410 162155760 11792813 206251568 5764261 36800620 9120008 29160794 900279 246359 199592 236573
2-[2-[2-(2-LAURYLOXYETHOXY)ETHOXY]ETHOXY]ETHANOL 7605958 259698 34081 2837479 1929705 2625117 3567455 2433843 215508 144194 55574748 1737016 3843583 1109153 879368 1389752 13509 1027868 176013
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE 170844176 87757288 38897156 190761872 1176787 217935232 1565601 148859104 57609860 445178688 9555930 129762568 4945182 29766456 5557718 192642864 434141 89781 891948
ALA PRO 47080968 76041560 402366 2896260 3016188 1517777 1042800 127882 3826852 127882 299517 15285097 4533309 386952 184541440 530096 11814.4 9201.8 9252.5
ECTOINE 17084416 25046046 6811731 6821522 24950552 6693683 28256642 5312187 24513366 33890484 16768948 9317440 420262176 5965987 27338320 13662745 52829 468053 98892
TRIGONEOSIDE XB 224044 209131 2124863 18040062 5407603 2223714 1900815 4528173 6101259 12711714 18300200 1708341 1067555 6982244 2254475 100045 11814.4 8274 9252.5
2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-FLUORO-11-HYDROXY-16-KETO-6,6,9,13-TETRAMETHYL-5,7-DIOXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSA-14,17-DIEN-8-YL]-2-KETO-ACETIC ACID 273305 3711633 101786 752790 1002463 43134 6967675 2913618 865038 1607279 43134 43134 483769 221197 10084168 289411 129438 9201.8 43134
(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER 6456610 2355561 73198 2992889 972095 3045431 3314260 28531766 3075902 36256080 5539722 181629728 158474 2513812 35834628 58386116 2479 9201.8 9252.5
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID 23070014 22387338 596246 285308 187844 436482 6389767 5018005 13877473 10532645 403621 439580 407932 968769 2002563 113137 114989 9201.8 141281
TRIS(2-BUTOXYETHYL) PHOSPHATE 5791201 7472523 3863777 3821217 8690106 8180185 4172154 2660579 26087792 7546424 24503274 3287940 6714313 15928778 5106053 2769915 3589739 1793518 143567
(Z)-2-METHYLBUT-2-ENOIC ACID [(1AR,2S,2AS,5R,5AS,6S,7AS)-2-ACETOXY-5-HYDROXY-5-ISOPROPYL-2A,7A-DIMETHYL-2,3,4,5A,6,7-HEXAHYDRO-1AH-AZULENO[6,7-B]OXIREN-6-YL] ESTER 1632202 1020558 1374811 3739805 9462673 9614755 8385448 5263018 9330408 1635971 5553023 7187308 1023754 7801208 1017386 3897246 6913726 2945349 7384140
2-[[4-(3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-1-OXOPENTYL]AMINO]ACETIC ACID 34595992 12272344 26268810 13098982 14692462 4110370 294292416 9506959 80733328 21234406 26048309248 25510624 829512384 3970000 5479976960 8106439 73673 20399 9252.5
1-(2-NITRO-1H-IMIDAZOL-1-YL)-3-(PIPERIDIN-1-YL)PROPAN-2-OL 27000052 1539963 199796 1003105 24053498 30259696 49847236 77245608 4176664 6315056 19301770 32157144 339600 1395957 13924300 2101256 13607 12243 9252.5
(3BETA)-HYDROXYCHOLEST-5-EN-26-OIC ACID 5939965 4714068 2519376 3934403 34929852 10051609 383741 3153606 40602476 1167980 45104176 2378895 5605684 2820388 1954780 7724133 338270 404900 17124
2-(3,5-DIMETHOXYPHENOXY)ETHANOL 4326169 564343 319662 1252687 5704731 1314888 2684126 1846451 14591785 923768 4323169 1330472 255627 1713237 56956096 825848 151638 183712 52899
SPHINGOSINE 19809876 71331672 20578150 1071829 49381592 15247857 12051705 1327613 15340356 3911380 123437840 402515 124380176 3055271 39662792 9711086 451889 144974 98280
1-[(2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-1-BENZOFURAN-7-YL)OXY]-N-METHYLMETHANIMIDIC ACID 20090916 1034735 646201 1580926 24293354 4574083 436291680 750127 87426880 3147937 75404976 5632648 54576668 814419 4444963 3711624 16677 10432 9252.5
4-METHOXY-3,5-DIMETHYL-BENZOIC ACID 1946214 1281193 1164616 6111571 2235799 1933173 1057889 4475035 3563588 5288696 3613985 2928069 2721091 895515 1838800 2462579 414822 218780 436431
(2R)-2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]-4-METHYL-VALERIC ACID 2690957 3061234 1752760 1064477 3658615 22756808 1284619 750302 7343400 31701060 12755769 21079720 56741228 28194350 1002568 17685670 58397 142842 160947
6-(2-HYDROXY-4-METHYLPHENYL)-2-METHYLHEPT-2-EN-4-ONE 3303180 141693 10115429 10092144 2398854 4484192 141693 1191550 719125 1148370 4181349 3015033 977983 853661 1780079 1460567 386994 147324 141693
OXYMETAZOLINE 97332 11872 972903 150258 11872 80855 11872 181018 88974 80886 11872 195839 29124744 23805156 95451 91886 14452 11872 14884
3-[N-(2-HYDROXYETHYL)ANILINO]PROPIONITRILE 36210 537200 235792 523479 10813283 404316 2627074 23295630 1002193024 401595520 82124 2251680 927000 5396706 22479902 846869 116712 167050 36210
10-AMINO-DECANOIC ACID 4295595 5186718 5705466 16994650 67586576 8233914 8991027 8709011 23928068 14267172 7800488 11947160 13908274 10694705 4754513 16907498 2031913 3944845 4009776
(3S)-3-METHYL-OXACYCLOTETRADECAN-2-ONE 3938932 1916776 162844656 159012768 17879080 1970509824 2172392 83078336 84171152 16979040 106820072 238063328 192203680 194081984 61124948 30946150 55537 53166 118124
2-AMINO-2-CYCLOPENTYL-ACETIC ACID 8250330 3355687 1445762 973525 1576224 19963834 5044081 799372608 1979532 5147889 6454850 5701468160 32121862 74900696 4095503 3472311 3575309 3232083 456953
N-(4-ACETAMIDOPHENYL)-2-ETHOXY-ACETAMIDE 43984852 8451103 2765169 27577578 9054916 13183018 13137458 318126880 5361128 2992185 101405352 93223272 6962747 1314104 813597 2844847 461330 128820 16161
(2R,3R,4S,5S,6R)-2-[(3-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 17604646 1951791744 1826554 1765438 23230612 93753 31919182 632077 19802948 1349647 44213260 171837360 2380616 367002 10407304 1683316 323426 240974 300131
3-METHYLDIOXYINDOLE 21765206 16241555 11774736 3857870592 324285152 767738304 112997888 316613536 115984392 305538400 151652544 373800320 21049086 143948032 118939936 792496640 157298 114147 1021589
3-OXIDANYL-N-[(3S)-2-OXIDANYLIDENEOXOLAN-3-YL]OCTANAMIDE 64453048 1981675 41472504 153281 30464990 3285598 7733189 4481111 14122167 4473052 2651049 10232727 10996517 37760896 9064574 1556947 845625 9201.8 9252.5
KAWAIN 414528992 654021504 395185 204020 123982 31526 151230 108949 109719 72195 126715 74829 31526 57114 99117 98575 209742 59155 63542
(Z,9S,10S)-9,10-DIHYDROXYOCTADEC-12-ENOIC ACID 44383572 6828338 221565520 557137024 371851808 1705752320 97772248 73170256 201483376 8277027 20637856 112467080 56387896 81901968 79589216 56598256 1222602 1535617 237841
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID ISOPROPYL ESTER 2652178 445225 311840032 1942505216 1198979 857951680 582092544 573070 1622108928 15617834 871520 647425 928384 7107815 1554962 661575 420896 184190 178301
(5S,9R)-5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENE-5-CARBOXYLIC ACID 3810246 7767188 716340 615400128 9077018 6132322 515590 10294095 1349172 36078232 16444402 17944514 3531724 2075945 1649086 5871824 231693 160352 72650
6-HYDROXY-4,4,7A-TRIMETHYL-6,7-DIHYDRO-5H-BENZOFURAN-2-ONE 10793397 1671275 43163268 427714144 89550464 295095136 180059024 19652414 56018560 287301088 45466160 13653926 16177400 39897900 18038232 75361200 2820748 219433 412899
1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE 55915831296 58464727040 294605824 6625736192 7474853376 7666641920 1816637056 1501396608 365072864 152252944 6037824000 7597255680 965026688 498869472 1924431232 8051418112 21509642 9560223 7297777
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID 32004820 68841048 33053054 5795557 233835440 23828496 22292186 12778382 154278400 10189679 1889031168 11204310 236478128 32710326 177436512 21452616 119698 251395 52236
ACETIC ACID [(3S,8S,9R,10R,14R)-9,10,19-TRIHYDROXY-5-METHYL-12-METHYLENE-7-AZAHEPTACYCLO[9.6.2.01,8.05,17.07,16.09,14.014,18]NONADECAN-3-YL] ESTER 1222259 4387128 324037 8386282 3049937 1155963 4101686 937670 5480376 4921870 3037330 12115110 1620285 1804246 11097469 2025186 260190 37845 184613
BEHENOYL-EA 18900074 14045705 6753404 7979208 6265747 39128216 6471340 23836906 12386661 3541371 37777648 26686818 4626371 607735 10161003 4893831 1400989 98102 9595057
[(2R,3S,4R,5R,6R)-5-AMINO-3,4,6-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL DIHYDROGEN PHOSPHATE 16758496 6319600 602985 18914924 9651751 2483751 164160272 315730848 6514317 12552605 1314803 7350289 3324903 3557163 5564036 407213 325520 197644 9252.5
[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACID 465452800 228441376 28360606 149471 33564464 12148795 76729320 396150 73863336 1581127 38221384 39932500 24435832 21520494 52981708 4539231 20013 14541 11531
1-BENZYL-5-KETO-PYRROLIDINE-3-CARBOHYDRAZIDE 6833638 6589786 31959022 7929043 789500 3041593 6808023 21733308 541962944 13375489 28792664 1908398 5063844 4269382 6426489 1980347 3575711 911637 7892290
(2S,3S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLPENTANOIC ACID 14205892 4726793 7239650 62407120 5213345 95821304 5064008 25194424 18300788 147047360 31651558 21539246 35666192 157274112 3282762 35303096 11814.4 22429 4662
4,6-CHOLESTADIENONE 3970189 5868051 6232984 34237236 1117929 61522984 4619376 20052982 12703773 1122599 30702444 57546148 3358565 824288 2350777 13890474 174940 161756 131827
N-ACETYLHISTAMINE 474036800 163579392 1016947 568356032 3033898496 1838510 1700062976 533341856 584094592 1090543360 39642768 866430144 2636428 600310912 977138048 369793856 210434 110207 405182
(8Z,11Z,14Z)-EICOSA-8,11,14-TRIENOIC ACID ETHYL ESTER 688721 463931 4628390 24648094 215163 12155361 6846601 149816 37318188 392000 208172 7032060 48160 1364473 169172 312608 40932 34873 44159
(~{Z},12~{R})-12-HYDROXYOCTADEC-9-ENOIC ACID METHYL ESTER 4104419 1153518 4833840 8778676 20791236 19969462 7301381 1970236 14922642 2443218 9786993 3786586 14227881 3865480 922268 8074112 408696 593594 207160
N-METHYL-L-GLUTAMIC ACID 46514076 30019372 58955536 19159206 58003016 110975928 236503808 138183360 250391328 151890528 118366688 188553104 97840688 34493356 47788080 175986800 299769 285073 327024
L-HISTIDYL-L-PHENYLALANINE 1645542 1205622 1493140 41017352 3516868 8365398 1842946 2744447 4893700 5887881 4031548 6013592 77036160 48664832 4780040 5459877 11814.4 9201.8 9252.5
5ALPHA-PREGNANE-3,20-DIONE 3117565 900060 398775 44297328 4845434 1457266 967816 180437 1209834 2010058 1896532 2318620 81213 128886 5925394 3139630 16891 11453 9252.5
2-(DIMETHYLAMINO)-7H-HYPOXANTHINE 1711962 22300172 1182159 12287862 18886652 17912210 5544256 23230932 2393395 8590121 1245161 18371218 14895550 5517660 297567552 6672464 424983 93997 312691
TRANS-3-HYDROXYCOTININE 5395866 51477240 377888 5564968 1985553 31317118 135001664 239882704 2172979 5447063 1357175 1925128 63100472 15847440 10624541 61503712 728485 1226773 44278
NAPHTHORESORCINOL 2240299 252940 8146329 738369 6707904 260054 6889166 136153 114269088 8374751 9770 111857 20831072 14038290 265110 1133182 12578 11899 9770
4-HYDROXY-6-[2-(2-METHYL-1,2,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1-YL)ETHYL]TETRAHYDROPYRAN-2-ONE 211541 211541 5319422 417799 1039809 1554684 2584312 211541 23342012 211541 40403748 3548834 211541 301125 11880714 211541 11814.4 9201.8 9252.5
20-HYDROXY-PGF2ALPHA 753411 3512451 562585 7037784 6009309 3198260 1406275 4362933 3423796 2683444 3680852 5122700 230806 1181650 2752954 4821042 30433 9201.8 9252.5
(2S,4S)-4-CYCLOHEXYLPROLINE 16269881 135758 1112311 399223 2969354 8804060 725221 3166121 3330632 682251 1183542 1685974 1495810 351807 6116256 1155720 276526 135758 530378
11Z,14Z-EICOSADIENOIC ACID 462378 143575 239022080 3140711936 3436639 2148231936 94366928 823821 3186606080 50155516 256552 575085 1106293 170288 530199 209661 59138 144433 30095
(3S,4AR,6AR,6BS,8AS,11R,12S,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,12,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL 147842080 241150384 831608 281083 807236 388747 3704224 478247 1453625 121244 2202305 2063745 413014 148085 1124913 225888 11814.4 8887 15047
(E)-3-(4-METHOXYPHENYL)-1-PHENYL-PROP-2-EN-1-ONE 1587704 1672192 4346240 107632672 67403 23073588 24816892 98127880 53625640 14608096 277107 181930848 1257564 1361542 6931963 218045088 13776 12691 31938
ATORVASTATIN 3813516032 3143123712 55464 114892 381983 112845 12412741 1340638592 244997 1956 385726 77552 39481 1956 433444 72174 11814.4 9201.8 1956
3-HYDROXY-2-[(Z)-OCT-2-ENYL]GLUTARIC ACID 318726 557147 411588 5378028 848886 5780806 8003403 2595346 12820126 2476807 1583256 3929504 2194454 813426 16561864 7044503 282851 124835 283672
4-PHENOXYBUTYLAMINE 732708 2375134 223389 1001971 1905699 9051226 20445826 51866816 5634576 4882900 10181821 9960278 194784 331035 7588099 9432949 18081 14680 11502
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-1H-BENZIMIDAZOLE 78740056 15984178 42252 3195 3195 3195 1578614 3195 3195 246935 3195 28055 3195 15177 63250 109998 11814.4 3195 9252.5
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE 988775168 1061930112 166372816 2590971648 5968181760 1985664640 698889920 1766362752 2342131200 1342162560 860188352 3226368512 6056945664 2710798080 5946865152 1567566592 9055717 8729344 781420
CER(D18:1/20:0) 13941209 19593914 8371520 1654468 16348536 76309200 1878207 372078 8685877 3884486 14873126 54942868 94502632 4623194 20928192 9811898 19426 13920 25415
2-ANILINOPROPIONIC ACID 7592854 691312 863806 3590211 522260 79521 29455150 36579708 54171004 30846292 4469157 2667569 4429001 8700484 999385 10601953 11814.4 13875 15790
L-LEUCYL-L-HISTIDINE 159071024 154715248 5713826 28367116 8504067 2639715 14328226 11997965 23055254 61783320 89531312 21831008 197971712 189444368 4536605 2928584 20577 14394 9252.5
4-(2,5-DIMETHYLPHENYL)-4-KETO-BUTYRIC ACID 2475396 2813055 20968 2130100 10251390 805417 3955586 13604056 5112521 358234 724177 25056454 9799 141421 626892 13657775 376561 130662 9799
(3R,5S,8S,9S,10S,13S,14S,17S)-3-HYDROXY-17-(2-HYDROXYACETYL)-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONE 264573 281331 632868 8375418 4193333 14636720 3334531 27771866 4956920 6392653 10679754 19320778 144218 1031619 3430660 4289604 17924 14814 48651
(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 14031668 40140924 488784 44004 8903599 44004 3916494 951369 17531964 2794615 9836406 4633899 34840432 50802504 110103 44004 128497 44004 113428
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-PIPERIDINE]-16-OL 25786318 2025422 1772279 280019392 1074166 285302304 14960942 1220653824 1654272 2596682752 1741654 828883520 766085 280294 4045383 146775136 139172 40114 33495
N-CARBAMOYLPUTRESCINE 4161360 38499120 47784632 3445660 369336384 526804 401960640 135869760 135150832 276614592 46411596 1408430 240796992 116802360 207198208 1729023 46534 97705 13513
THEOBROMINE 8922905 11510899 106880664 82771352 29658364 36750436 79321448 182428800 47500560 66816744 58877904 26548766 89558456 1071909 87312720 656271 345170 1105557 288149
CAR 8:1 407073 726405 586979 4741082 160899552 2220940 14157229 808676 5779437 6720931 17139174 1204350 86588744 260359 3330755 1987253 236661 155967 73184
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID 14409244 5690340 3280601 5628620 9589620 76399168 11889225 2301226 951519 31712424 7360095 20031296 53405600 216515376 4234321 26754390 21127 39597 23228
L-TRYPTOPHYL-L-THREONINE 1348682 3226550 1143443 1596839 7289128 7118006 7569014 7858528 7153707 10436157 9040143 7097205 28051476 46165200 374297 3446799 16441 9201.8 9252.5
(2S)-1-[(2S)-2-AMINO-4-CARBOXYBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID 310308736 8177829 29394284 9129249 46156208 7651476 1617720576 110289832 445006976 16816860 893025984 32765980 43717328 8942915 75464272 11338231 167763 92623 161458
2-[[(9~{Z},12~{Z})-OCTADECA-9,12-DIENOYL]AMINO]ACETIC ACID 17869700 38554512 3431826 10298240 160576016 12380523 53998396 1797657 153392080 479017 61921048 13896113 557007744 9958304 150640160 2227893 1553159 27230 673350
DIMETHYLARGININE 763805760 832039808 84645880 4801463 786934720 48752504 587932736 18626594 350154336 716192512 582286592 31867626 1383646848 822836608 973128832 808361280 11814.4 9201.8 9252.5
CER(D18:1/16:0) 1721564 9254307 4346397 2936081 777909 6614361 1177303 350611 2549336 3306782 1810762 416930 4852214 989461 519762 317094 419787 777933 666473
(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID 48676208 35981664 22049576 54466548 43342964 87913760 111436800 159033712 162685168 67872728 51478340 63066688 32234662 25240106 132516344 22793832 709593 586222 200520
4-[2-[(1R,5R,8AS)-5,8A-DIMETHYL-2-METHYLENE-5-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE 53165456 7140393 2197497 904455 44697192 2888392 14296793 714396 37390572 2895986 45655356 3741794 2028287 508598 18977064 43511 32437 9201.8 9252.5
7-METHYLURIC ACID 51642016 62192880 16094589 109679040 43411524 68094816 58353444 235600176 30443944 16742543 89096848 93761024 53605312 51311732 108494576 36983920 11814.4 9201.8 8260
(2-PHENYLPHENYL)METHANAMINE 7209299456 7823275008 7697278 2613922 3260551 308754 324202 1346154 8541517 1710296 882758 792397 308754 617165 708621 877921 850907 498115 9252.5
4-DECYLPYRIDINE 4030307 43390844 387578304 48848748 2739685 42241492 40320700 2010264 102121664 1482279 77045904 107084000 77689392 62255568 96184968 75949392 11814.4 9201.8 9252.5
10-HYDROXYDECANOIC ACID 7469241 5713910 1746621 7256601 7355133 554381 8081822 614451 16014279 4556250 11398001 710971 2466755 76281 18327882 567799 1878895 467979 755291
2-(3-PYRIDYL)QUINUCLIDINE 3356115 9475747 1117275 2007332 13608171 9327064 19851100 6916674 9556443 10491011 35462764 2844526 2264839 14277996 6948257 6555690 666874 339292 26514
ECHINOCYSTIC ACID 54172004 30545062 191450752 221323760 55455428 173148208 16694755 120954352 59185976 11653576 44607348 284251616 5639537 10146637 35770216 7691489 35903 39566 12726
(3S,4S,9BR)-4-HYDROXY-3,6,9-TRIMETHYL-3,3A,4,5,9A,9B-HEXAHYDROAZULENO[4,5-B]FURAN-2,7-QUINONE 10863053 4354016 1501846 13409208 7412791 9548998 8340882 7645785 15849685 6866215 9037355 4309026 9943250 4843454 7861753 8620889 182881 227598 151773
ACETIC ACID [(2S,3S)-4-KETO-2-(4-METHOXYPHENYL)-5-[2-(METHYLAMINO)ETHYL]-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-3-YL] ESTER 199002 32319 32319 2667650 338439296 9296071680 2644845 1077616 988502 32319 32319 32319 32319 32389 627766 11345566 68403 32319 9252.5
N4-(1-METHYLPIPERIDIN-4-YL)BENZENE-1,4-DIAMINE 2437193 3584410 214412 21818786 5063555 5894627 5447182 69907976 703730 5308466 14293077 38461692 2102825 2054270 1282281 7900657 773529 385643 82207
L-LYSYL-L-VALINE 28282282 11661354 37765 6411406 4881432 1512123 3036518 2974292 20964036 45615128 2592258 53948312 40869756 949328256 13899401 1370874368 17799 9201.8 14780
2-(2-CHLOROPHENYL)-2-(METHYLAMINO)CYCLOHEXAN-1-ONE 21554 21554 55536 42605 21554 368021 3367499 53486 61148 67350 21554 21554 21554 21554 683464 57620 103828 78566 21554
3-OXO-N-[(3S)-2-OXOTETRAHYDROFURAN-3-YL]TETRADECANAMIDE 16570961 4342549 12139046 2556078 60296272 34534736 7615151 1280137 57179480 3546326 39816048 5221984 200080208 11566605 17786778 38625804 413829 43132 401007
3-OXOOCTADECANOIC ACID 30614858 7991002 8239833 11563344 4536476 42593356 3942912 9296049 7125357 15116257 12139442 177261584 22821550 25568284 5147567 38711812 526849 786100 146270
FASCICULOL C 13466112 7015770 42497 3155615 11273312 8326967 10826660 1126158 971782 3613663 17705402 20588970 10545105 1177219 5189369 1619637 11814.4 9201.8 9252.5
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE 4295296 8604147 10947 10947 10947 10947 690993 659037 10947 10947 10947 10947 742363 10947 10947 10947 11814.4 9201.8 9252.5
L-VALYL-L-METHIONINE 2420842 33840472 1157519 8383351 6719997 297726176 1989393 5743374 7228607 13038204 13203713 5445279 4196092 48587592 4792124 2353291 44146 46760 14781
5-HYDROXYLYSINE 38659404 13271849 1356875 2192640 6561573 1331347 17717228 10620228 74969592 3923402 627344 4711676 40746336 1067369 222884 2586013 233385 243065 71290
2-CYCLOHEXYL-2-OXIDANYL-2-PHENYL-ETHANOIC ACID 300682 155163 931056 12886683 8039194 1081072 1597655 7762263 793860 6946132 17210540 8994970 3759209 4367944 746449 6991138 190877 443843 684048
(2S,3R,4S,5S,6R)-2-(3-HYDROXY-5-METHYL-PHENOXY)-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL 4073965 4860709 2997652 493895200 4182951 3414719 9347892 12482109 1444206 3377353 583051 33527210 166682 67643 2614303 4466987 21426 151953 90823
METHYL 5-AMINO-4-OXOPENTANOATE 3404235 1775528 893392 57783840 22539982 1663782 4518784 20100272 2001722 21723938 5467749 6359312 12392565 13887065 4276804 1242558 4131883 3460252 3173871
3-(3-NITROPHENYL)-5-PHENETHYL-1,2,4-OXADIAZOLE 164015 164015 399801 164015 164015 164015 164015 164015 2897156 164015 164015 367450 580813 632802 925604 1543228 331042 164015 431368
(E)-3-(5-ISOPROPYL-3-KETO-4,5,6,7-TETRAHYDRO-1H-ISOBENZOFURAN-4-YL)-2-METHYLOL-ACRYLIC ACID 706866 363595 272740 463865 143986 742766 109665 2000776 535283 197561 268778 253383 78412 567494 336813 180508 24124 37554 13982
(1R,4S,5R,9S,10R,13S)-5,9-DIMETHYL-14-METHYLENE-13-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] ESTER 35514392 4469218 117277 854686 1383470 704301 24322 24322 24322 665708 1237752 577161 146695 73276 130867 1306716 31984 24322 9252.5
MYRISTOLEIC ACID 3938932 1916776 162930032 159316240 17879080 1974048128 2172392 83310664 84171152 16990044 106925488 238318016 192220160 194186352 61138240 31000268 55537 423550 118124
(3,6-DIMETHYLPYRIDAZIN-4-YL)AMINE 104875 104875 363310 3055344 2053178 104875 1692179 104875 233722 104875 104875 365293 5998654 385858 4414442 104875 732602 365294 104875
16-A-HYDROXYPREGNENOLONE 8543682 2196403 29199 3998149 18807752 474419 7620099 2251342 3608090 15585376 7264794 2469069 27038954 12303618 67270128 581336 11814.4 9201.8 9252.5
1A,1B-DIHOMO-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOIC ACID 54948488 45018888 41970 119606 107134 9322 42138052 11982918 9322 9322 128296 9322 9322 9322 56753 37269 11814.4 9322 10106
(1S)-2-METHYL-4-OXO-3-(PROP-2-EN-1-YL)CYCLOPENT-2-EN-1-YL (1R,3R)-2,2-DIMETHYL-3-(2-METHYLPROP-1-EN-1-YL)CYCLOPROPANECARBOXYLATE 265037 265037 265037 2880461 265037 265037 265037 1032252 967477 5787869 1561548 1683072 265037 4272172 2301179 677097 1514456 785534 9252.5
(2S)-2-{[(5S)-5-AMINO-5-CARBOXYPENTYL]AMINO}PENTANEDIOIC ACID 5173853 1883641 764443 2446451 5115891 5773917 3899702 12876354 52872548 611727 5133898 1917706 1091010 1833864 3304664 715743 49973 63021 16627
(2S)-2-AMINO-5-GUANIDINO-VALERIC ACID METHYL ESTER 46605024 18494508 19914048 238682736 174024640 115956344 451680288 141269328 75160416 80265424 84767720 155314496 53409052 56253628 57978840 484951584 61668 46340 178331
2-HYDROXYFLUORENE 480747328 825269056 993964 87878 1332620 2103602 22006 22006 663208 350905 22006 281921 22006 432413 22006 625007 22006 125319 370423
N-(4-BROMOPHENYL)ISONIPECOTAMIDE 1153930 83022 563254 1489690 1368931 2604386 1679121 83022 3025463 1172820 83022 83022 882795 83022 636187 1058424 416887 215356 117131
6,8-DIHYDROXY-8A-METHYL-3,5-DIMETHYLENE-3A,4,4A,6,7,8,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONE 11329140 2200650 1922999 4284607 9982625 8139155 15263690 2831442 4853881 4196062 91761776 6841874 5114273 1371974 2720957 1935556 12644 9839 9252.5
(1-METHYL-2-PIPERIDINO-ETHYL)AMINE 84911352 256985088 865816 24571776 3344832768 1178051 144780752 12883935 203076848 1577286 673558 1439456 289772608 321465856 2923546624 71987032 344706 37330 59727
METHYLIMIDAZOLEACETIC ACID 97676064 189831744 1539605 547994944 2822666 131887568 4148538 515260384 381963840 95469216 11967097 3025470208 4666186 528457088 2004819 682097984 698420 205946 277716
2-METHYL-4-(METHYLAMINO)PHENOL 2298246 3182717 631003 34043376 773488 219339968 2220966 21073608 1048347 32657370 2234285 23690904 449444 1605164 947306 4505905 263646 131593 964910
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER 45917652 39640652 31660516 449258016 44226460 99614904 140796240 4390304 245776256 18868744 48604104 45804864 48287284 24194248 17895070 14736776 47863624 170177 1361343
(2E,4E,9Z,12Z)-1-PIPERIDINOOCTADECA-2,4,9,12-TETRAEN-1-ONE 35344844 4103011 1857254 2909177 6224362 34475144 43134452 50076872 39210524 268753344 28938450 61701536 7151082 5778964 38185660 42631404 15693 14394 76741
9-HYDROXYFLUORENE-9-CARBOXYLIC ACID ETHYL ESTER 12997209 10290606 19509 61949 1797366 571727 2116304 75750 3635430 347966 18871306 175120 1834387 358140 5714137 96276 11814.4 9201.8 10629
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID 2303586 3143516 545058 1941913 11093734 6655324 10048332 1837193 15934154 3774763 13585716 18804366 2078772 8948845 7725187 6373380 418465 405213 1593602
L-PROLYL-L-LEUCINE 420669120 290530176 32035094 146276480 132719112 4216247296 65333108 72696144 267611824 106422504 271103712 4303516672 440943936 16270205 306300256 46439012 1099010 845365 785665
3-[(E)-3,4-DIHYDROXY-3,5-DIMETHYL-HEPT-1-ENYL]-7,8-DIHYDROXY-7-METHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONE 2848414 2346480 535021 3465326 3750432 4851164 3567360 4212110 4963219 2703448 2759953 1685653 3213552 1628787 3262646 5206349 149197 3092699 224401
7ALPHA,24S-DIHYDROXYCHOLESTEROL 459836256 2991423 2485866 10824256 10382969 17700388 142783504 3670110 5495106 880758 147265360 30643494 11414483 1848174 9291664 7788760 291350 347808 23391
2,5,8,11-TETRAOXATRIDECAN-13-OL 2638368 197905 267158 4782676 4968514 8423540 912365 3874286 10490467 327571 788265 6611433 479824 418880 134922 813393 846208 460974 461671
DIALLYLCYANAMIDE 13745362 749318 1777712 6968789 4475627 2104600 12835039 31636380 17047458 6365114 1510984 23081042 37523728 2246692 2199970 3497177 275028 259804 136638
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER 9002625 246880 12347682 4385559 12590185 1599418 826133184 2062657 56059760 1501015 6112652 504182 14628530 9595343 43044992 1449107 288043 428021 317717
9-[3,4-DIHYDROXY-5-(METHOXYMETHYL)TETRAHYDROFURAN-2-YL]-3H-PURIN-6-ONE 43705256 26929062 2653807 511231360 20186846 1126358912 13830729 20493906 7478212 147524320 3424438 266527664 49707796 29442076 1370007 128650976 476312 146108 29401
2-AMINO-3-(1H-IMIDAZOL-5-YL)PROPAN-1-OL 12992395 3451883 10065185 60857668 18852590 14264626 11926734 129300512 31061596 109516208 33668772 39934144 2082936 1133010 4364642 7331388 2806 12928 9252.5
OLEIC ACID 7711901 3605292 40872148 34561428 7469956 52073108 17895232 66167792 23302360 11021655 7321155 6516097 32096284 24550090 18566972 43750932 134900 851287 72008
2-[4-(3,6,7-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]ACETIC ACID 26350422 112049944 19666854 1167926 579452928 16480361 1425178 22883902 965549 902538 287721472 1829710 15088785 16301243 10291910656 537912 467294 119332 10587
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL 5379876 1030631 18515 63406476 14691977 3533635 23380378 2965637 5851973 2668039 58368988 5316531 107779408 5695721 11954532 14936337 11814.4 9201.8 9252.5
L-ALANYL-L-ISOLEUCINE 92051136 79564064 2905453 11306323 66937720 235777184 35267920 37958088 73773120 682695936 141364560 75757872 210833584 1008077376 42644364 150209136 216424 313294 135019
(1S,2R,7R,9R,11R,12S)-1,5-DIMETHYL-2-METHYLOL-SPIRO[8-OXATRICYCLO[7.2.1.02,7]DODEC-5-ENE-12,2'-OXIRANE]-11-OL 478346 37364744 274371 4692163 2396473 15478828 4175754 5925973 4495107 6617792 111976608 110318872 7896845 21001812 10908929 3682791 406132 141663 288936
1-O-(3ALPHA,7ALPHA-DIHYDROXY-24-OXO-5BETA-CHOLAN-24-YL)-BETA-D-GLUCOPYRANURONIC ACID 940659392 480842464 91210824 488564992 164432912 109714128 599746432 39092908 293839648 88344152 1861297152 721023616 203565792 104958368 305035552 12367388 13540 12580 10897
3,8A-DIMETHYL-5-METHYLENE-4A,6,7,8-TETRAHYDRO-4H-BENZO[F]BENZOFURAN-2-ONE 6321604 5045888 382326 2568805 14938111 397022 3856762 249473 9201333 8771861 57002736 2397649 24447894 13264535 17417738 300236 40169 66841 62233
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID 361412384 152257568 148379008 166946032 321136064 465913600 261185536 334615936 199313584 210931296 159606784 118764440 152649904 10055636 264022160 125434168 195213 96411 4106
DIISODECYL PHTHALATE 264976304 3620005 513923 863603 4149020 10042227 991290 826076 734248 1072350 183229 921016 2296129 2057076 724497 220734 599919 116880 3370498
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 1241827 823184 5605434 80855776 347455 32517770 21326246 1705572 46360104 2032982 1297517 1581559 377229 23861 1212277 427682 99435 338179 30932
(8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-8,11-DIENOIC ACID 1142874 22132850 1065256 1337236 4767512 3669463 1221362 7316394 3463558 1082902 18430502 17729804 20849244 6754292 6523946 592307 220951 198946 343482
2,3-DIHYDROXYPROPYL (Z)-DOCOS-13-ENOATE 10363629 20200410 865324 1280465 10225567 49061280 138785648 1248556 2307375 902197 5693919 7349853 12621015 4770301 1693737 1152640 46281 253415 241011
QUINOLINE-2,8-DIOL 2844754 928185 1314305 9847736 30229266 5328434 723743 9808939 12745519 248989408 7252837 1451955 1043783 16670542 47382392 63907364 144464 189384 154099
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE 126202576 9206008 519269 2965712 1092466 84774 6848088 14212453 6840627 3021665 332296 724348 15658898 76551 19581534 61637 64663 34059 9252.5
(1S,4AR,5S)-5-(5-ACETOXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID 781018 2149750 2276740 45985844 908959 59622792 20431764 338824 223177664 1459727 1510357 859937 11112218 474804 6080651 4779082 2502340 1285319 33418
4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACID 979374 1028685 5137409 68849296 1975438 4005908 4004002 1947452 5272379 2064830 2095331 10301176 728586 6871082 2099424 827751 543426 299762 490573
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-HEXADEC-9-ENOATE 244188288 161283328 33492622 178712304 153008608 998463424 82688280 21583718 90815160 38227888 217465872 333087648 81062928 103162888 22184742 16996050 59497 116564 153090
1-(4-ACETYLPHENYL)-3-PHENYL-THIOUREA 1129755 7348628 738834 13618300 1535145 166401472 1184279 33655140 4716047 28050764 4336468 7211445 2042484 9175250 4267770 11403962 777453 6243992 2580819
(2-TERT-BUTYLPHENYL)AMINE 1301042 82887 486388 82887 82887 225408 1138655 82887 1683051 622756 82887 834023 214626 82887 82887 673936 103264 136193 82887
PHYTOSPHINGOSINE 24098570 18286942 18649266 13556583 42266712 79502192 33950520 11498987 40414936 18769548 146545584 32773150 32022974 28077974 65451348 32583366 860988 359073 10568421
3-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]-1H-INDOLE-5-CARBOXYLIC ACID 16022445 3454939 630368 5673176 11861374 10512948 13897620 12164111 17463540 1829906 21433774 11769223 3212222 2226639 4812247 6858469 177428 105881 5393
5-PHENYL-1,2-OXAZOL-3-OL 7501587 452441 3953005 63847916 112087376 52183388 1994038 543874048 19671704 12819912 58289900 94189616 6714797 34429644 1186792 3989867 94385 406295 37929
9-HYDROXY-NONANOIC ACID 2658913 766219 109258864 103662336 9871151 1213323264 4145668 55239524 50240920 11183870 67629864 154542720 119090136 119138376 44354152 19244130 215723 145526 285460
(1R,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID ETHYL ESTER 5825853 2576514 259130 20795202 7700967 2918629 1358628 50712796 1220429 2177782 1600089 9935695 3087794 2082981 3352322 2442965 607893 336741 449678
4-PHENYLBUTAN-1-AMINE 3120080 528514 411621 2640220 3991382 3216274 5747078 12909182 4541445 6727005 8385696 1060762 1929206 282448 9945048 15873485 285220 42481 699858
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 710374528 1278559616 5295993344 12833943552 2784508928 9242356736 1954316032 577884864 1036795072 398207328 458752192 685885440 591568768 856323648 784937600 2449831168 907538 14037 169903
4-HYDROXYBENZOIC ACID 2-MORPHOLINOETHYL ESTER 52299280 6412420 627913 4344739 1456345 3043667 3485198 2742474 4996877 3079220 480014720 4314358 197101 2030683 8770810 242561504 91187 180261 9252.5
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL 717505 741256 2955904 12545351 2536119 6898784 2169305 13342012 3571637 13912714 2385620 9379820 757644 808574 959545 3782743 580095 152124 114062
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (11Z)-ICOS-11-ENOATE 135383152 103872808 112950272 43770956 46449796 107004168 79564760 89050312 74103288 72980048 24942504 10218224 64086144 11312383 326132992 14669665 15790 4316 16904
9-HYDROXY-7-(2-HYDROXYPROPAN-2-YL)-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID 7069685 6731228 582578 14186756 6113610 11474840 5136165 16486685 3515469 7973696 16086717 18481430 1275326 1075364 8751986 3713387 18395 12625 14926
2-[(2-HYDROXY-3-METHYL-BUTANOYL)AMINO]-3-METHYL-BUTYRIC ACID 7150525 80802840 949454 14308766 2331886 2998338 1725763 22241866 3546857 14531439 4544673 3391474 220482 1769995 840428 17973452 153389 331976 292526
1,6-DIOXACYCLOHEXADECANE-7,16-QUINONE 624352 1948473 427538 7635924 2231904 11551447 450002 2100606 870837 1762232 4037822 17545292 1801735 2216047 698661 1386476 329076 309694 448135
PC O-36:4 6855318 27810956 11764256 1105257 3662863 250326 1390785 15761819 4869252 1243435 34817020 2606827 4114936 42571692 388381 1214547 11814.4 10157 16235
(1S,4AR,6AS,6BR,10R,11R,12AR)-1,10,11-TRIHYDROXY-2,2,6A,6B,12A-PENTAMETHYL-9,9-DIMETHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 866725 7745913 1414554 6533313 5458253 1400021 2311204 8459736 2102576 5032187 3980795 11000961 1879740 292697 1138867 1883635 11814.4 9201.8 9252.5
SL 17:0;O/16:0 39817692 48391616 2754468 42717948 935411 198636704 1252 244162848 1687598 7548158 586124 104950304 97836176 4787092 782865 18541846 20413 1252 23545
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE 308228096 424916320 65442528 412865184 170076240 563297152 113964792 200750928 269125536 630672768 430042272 647290944 452361440 1025114048 181737776 380185056 17388 9201.8 21568
1-METHYL-3-(2-METHYLPROPYL)-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE 144014016 224987024 538006 66499376 9698834 57259688 180546976 384015584 142256944 198903136 2652136 51346116 11822246 14696478 320455648 40198884 78527 62262 74333
1-CYCLOPROPYL-6-FLUORO-BENZOTRIAZOLE 154950512 154298720 19951976 207717264 610549504 244872560 392578048 90549912 406378048 202451072 100653608 302759552 995123136 445748320 871456896 196786192 284196 373143 43384
CLOMIPRAMINE N-OXIDE 334508 730045 614544 117491 114243 778035 114243 612035 2613424 805988 479194 345141 1333289 919224 179927 756254 114243 290818 791022
LPC(16:0) 2647509248 10887755776 603171840 137423392 7439328256 734201600 1680528512 148708000 5330756608 580327936 32906934272 8538945536 7279832064 9199455232 3726139904 502236448 1288643 1300866 1554948
SPERMIDINE 703618 527538 267473 604122 822036 742201 2755941 2208422 990239 887633 624426 806428 759667 511172 539137 1682950 1519330 1420677 36547
3,4,5-TRIMETHYLPHENYL METHYLCARBAMATE 6405451 4846563 21807718 5914328 12954101 2574281 6177720 1466970 4216943 1644884 4216224 257040672 426296 187905 1758360 4339941 288853 298759 239507
(4S)-3-[(5S)-5-(4-FLUOROPHENYL)-5-HYDROXY-PENTANOYL]-4-PHENYL-OXAZOLIDIN-2-ONE 400203 14895736 1270585 40338452 591556 545762688 3162664 108963280 3656032 84582808 3413548 3518961 1433442 24989048 759991 41609760 1528527 170741 183539
(2E,4E)-6,7-DIHYDROXYOCTA-2,4-DIENOIC ACID [(5R,9AS,9BS)-9B-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-3,5,5A,7,8,9-HEXAHYDROBENZ[E]ISOBENZOFURAN-5-YL] ESTER 752731 173008 753107 111399888 474578848 3503363 13554708 71416664 862079 7572469 250066 2161361 431725 111013 248831 483416 283666 90433 116094
PC O-32:0 5787130 41554684 3288318 17112758 11324386 68464784 37893980 2782021 845065 2674708 9953981 1021705 39480876 2626900 13679757 2388899 11814.4 9201.8 9252.5
3-HYDROXY-ISOVALERIC ACID 649332 184164 180772 88967 340191 1536809 391822 292439 445415 734022 2069317 525368 367423 448423 202657 258447 1178648 247015 541893
1-AMINO-3-(3-CHLORO-4-METHYL-PHENYL)THIOUREA 949392 344930 657778 6319 409191 2916898 1995205 27308 2999921 3284910 981657 152624 6672754 857489 1149798 746859 14749 15261 21905
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACID 6836181 2843614 283557 3074977 4430867 3113123 3767568 1692102 8139744 5182846 13523880 2543634 1173671 1500343 3630868 967345 828801 707584 1261494
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDE 1870276 96517552 5133969 34225676 9760248 1726926 16799794 3469035 5094684 4192826 11531842 7516717 2054036 2585288 12866879 3649061 34808 15645 30169
2-AMINO-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER 6677147 14871660 103262 69209 84618 61173 64220 64821 106728 60660 98436 16082 16082 16082 621495424 16082 16082 17643 24745
N-BENZYL-1H-INDOLE-2-CARBOXAMIDE 16236195 8206590 1948457 52845808 3780212 78440808 7230526 10138718 3300775 10215329 61318080 21562236 2008315 9412825 1214127 31243672 965367 203118 98583
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL 4983606 23459526 860610 41984736 3887882 103984008 6112865 50433980 10745430 25731746 1553726 127641272 4915669 28555400 3905256 49881448 777453 6247594 731498
{2-[HYDROXY(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHOXY]ETHYL}TRIMETHYLAZANIUM 3369114 2863285 66680244 50711952 15262740 6638569 185517264 22329284 244671008 31205276 4942258176 1177821 1699300 1486302 49646168 6807629 161609 486529 368028
3-(CYCLOHEXYLAMINO)-5,5-DIMETHYL-CYCLOHEX-2-EN-1-ONE 257331 1446703 11315342 85861720 283873 888164 541798 2364871 1316007 2742657 803818 1913543 435575 526419 205339 1226091 826089 254848 270160
2-HYDROXY-N-TETRALIN-1-YL-ACETAMIDE 186749 330682 3646319 121880680 681238 82724592 59884932 54022 131750776 3094503 153060 54022 2230300 90780 54022 54022 92674 9201.8 84996
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 64798508 233226544 4116772 386625 48902700 33601008 22336822 8820708 22810548 10220151 89004056 20972950 117546880 129237496 19472904 9853798 10386 10387 51768
SM 13:0;2O/21:1 69281824 241771056 37053580 2272247 174845952 26658706 43729644 19019356 28601262 12717024 46101084 45758108 363065824 16143802 20336144 21095712 15799 17497 9252.5
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE 49846 1091324 4405172 30150590 3212288 8845960 1780524 20200440 3598964 23482772 2060513 7440883 145980 904192 49846 3385144 49846 254562 447079
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 484819328 117176752 328989664 2992977408 143601440 1569017472 179333648 39383684 207139120 27151148 275468320 491348896 223134112 282158368 269159008 99117064 24140 16863 135929
(Z)-2-METHYLBUT-2-ENOIC ACID [(3AR,4R,5R,6E,9Z,11AR)-4-HYDROXY-2,8-DIKETO-6,10-DIMETHYL-3-METHYLENE-4,5,11,11A-TETRAHYDRO-3AH-CYCLODECA[B]FURAN-5-YL] ESTER 1798577 2578651 4277782 73886064 9453633 7040510 5254717 55625700 4520559 944900 6845661 2056318 1457144 106572 3550892 324070 11814.4 14766 9252.5
(6Z,9Z,12Z,15Z)-OCTADECA-6,9,12,15-TETRAENOIC ACID METHYL ESTER 13861873 1659209 35874868 260396768 1501324 260184480 239441840 3131488 558258752 4159281 3582296 890566 192007 1423351 1235769 867733 229176 289094 74802
CER 18:1;3O/24:0;(2OH) 2879463 2620868 33175410 57687460 19211552 4725746 41180444 9742774 10390083 4249207 8776131 37965500 6503766 3895612 5534420 7668544 17650 9201.8 9252.5
2-PHENYL-2-(PHENYLTHIO)ACETOHYDRAZIDE 5279314 7166883 190183 17944362 9114923 17385940 2668593 15658753 1704888 10247328 33466910 8358343 82516 44219972 2011126 35253464 192117 28558 56013
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 3473267712 781237696 6123255296 9009826816 4954518528 11341233152 4295953920 1220672512 1108702592 553780032 1155871360 574397504 916851072 1290101120 2227357184 6291226624 462727 38734 52869
N,N-DIISOBUTYLTHIOCARBAMIC ACID S-ETHYL ESTER 13466801 10362856 232300 337584 2915194 20104412 324733568 328587744 210864112 3953617 392123 236025 1553578 1531731 9092351 7797584 1718183 3347997 1071806
2-CHLORO-N-P-PHENETYL-PROPIONAMIDE 1465253 41279976 559826 130800616 4905513 345525280 4856833 139278752 32086882 90018192 2596035 407223840 612967 90111088 500224 157686848 117281 140658 223122
SM 14:1;2O/20:1 3766752 52189760 553315 187900 10933923 2240679 1724188 1052230 2804020 336485 4721486 5265088 67814840 2747896 1244331 1008709 28641 9201.8 9252.5
2,2-DIMETHYL-3-PHENYL-1H-QUINAZOLIN-4-ONE 2541802 5786948 3477307 16643038 22318182 2601529 3175322 391774 14704328 1129160 176782352 1674443 21207040 3029031 16881594 3373141 2580407 369539 52329
N-PHENYLCARBAMIC ACID (4-FORMYLPHENYL) ESTER 40914604 60321348 11520371 107584648 223680112 106735632 13475112 43269348 27078794 95519120 27378352 114709856 29977672 161106640 482233856 78464096 90116 259154 477012
1-(2,6-DIMETHYLPHENYL)-2H-TETRAZOLE-5-THIONE 1751611 1723878 1425364 14354 2685081 9702431 5970442 408526 5146593 11381644 4389590 429906 25320280 6811205 4237629 1816792 14354 15242 31782
9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHENIUM 54490208 9684160 6469257 15522117 20290918 33109672 8924108 423327 12830068 8384913 131968 15984082 25149696 13264226 9938701 7927982 1079780 1119763 2004884
6-(2-HYDROXY-1-METHYL-PROPYL)-4-METHOXY-5-METHYLOL-PYRAN-2-ONE 3301904 56463 56463 7721657 2276539 8953247 2467081 2147891 1230726 9580520 2211574 2446908 525121 307382 1172154 2587591 304404 468269 190463
METHYL (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE 1150138752 1320254464 783526 3527439 587985344 1309152 34955540 171310800 2914737 17948756 7086299 6967091712 28591692 466571392 31101840 3920725504 114163 397337 9252.5
(E)-2-DECYLPENT-2-ENEDIOIC ACID 1398349 1338590 175487 4515804 1570145 1441849 241805 7106591 667351 4545078 1318868 5026825 557597 222983 1916748 3563035 1398400 1431523 1081416
2,2-DIHYDROXYACETIC ACID [(1S,2R,5S)-2-ISOPROPYL-5-METHYL-CYCLOHEXYL] ESTER 3245497 233168 3731338 58353220 2694779 16950260 9245727 2119494 8730197 1689006 2248707 44213648 13333994 2070223 40812968 7088556 324355 274235 450501
(4AS,6AS,6BR,9R,10S,12AR,14BS)-10-HYDROXY-12-KETO-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-3,4,5,6,6A,7,8,8A,10,11,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID 3901512 6022122 10008402 173186080 645656 152008192 117577376 6055785 310018976 3744954 5350811 1003629 993215 4212049 15564932 7043396 38102 8709 17961
5-(METHYLAMINO)-1-(3-PYRIDYL)PENTAN-1-ONE 58064580 5161984 3801249 1341062 196258720 58304544 233047056 3170403 151924672 165858800 280451168 6694386 85471776 44234132 154178592 25653952 12638 9201.8 9252.5
CER 18:1;2O/20:3 41559116 106247744 5546008 2124158 15794620 27486762 2346158 846978 2783114 657553 33834200 127015752 110598136 877801 10083204 6722060 12354 1577 10071
5-(TRIMETHYLAMMONIO)VALERATE 2040722 185420080 298714 2494972 338990 625203648 538546304 1055643968 1752770 832605952 840905536 2199728 43914520 2163898 496715360 453023008 137349 66827 244243
2-(4-CUMYLPHENOXY)ACETOHYDRAZIDE 845663104 79957232 328769 5119729 1592825 1059188 154520 536071 1112643 1869169 568051 1781830 629391 165669 148055904 1140775 283252 226827 397012
2-(3,5-DIMETHYLPHENOXY)BUTYRIC ACID 2087908 888909 1773521 4270752 4720646 12067838 2004413 2019043 8937621 20269110 3300176 9219523 682204 197349 1252249 1332739 493918 413327 197349
(3R,4S,5S,6R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYLBUT-2-EN-1-YL)OXIRAN-2-YL]-1-OXASPIRO[2.5]OCTAN-6-OL 5590440 570305 623782 43197884 10114309 13603505 122484 22224350 23172472 5824988 1006774 3579104 124379 8780553 2317581 11679131 134989 323062 337693
7,8-DIHYDROXY-3,5,7-TRIMETHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONE 3709544 1786423 290576 2732145 299227 2211017 787712 1592074 1424649 8478964 66197 5264439 126940 285574 1203043 1675988 57376 212100 290716
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID 87154 87154 87154 87154 128387488 423116 23640646 87154 254801 3796245 87154 87154 87154 87154 87154 87154 11814.4 9201.8 9252.5
(1R,5R)-2,6-DIMETHYL-8-METHYLENE-3-OXABICYCLO[3.3.1]NONANE 3257733 214700 37193936 47646136 12998344 317875968 78280976 19164036 18827522 2373487 21472990 49758184 39780072 39218340 16526854 7634936 238120 339201 214700
(2E)-N-[2-(4-METHOXYPHENYL)ETHYL]-3-PHENYLPROP-2-ENAMIDE 50348192 50326004 6008851 69104168 201213280 80153224 129648024 29748180 132194064 63857636 32151782 105756920 340766336 154302976 293482144 67819816 26941 23674 16781
(1AS,2R,6R,7R,7AR,7BR)-1A-ISOPROPENYL-7,7A-DIMETHYL-2,4,5,6,7,7B-HEXAHYDRONAPHTHO[1,2-B]OXIRENE-2,6-DIOL 532860 697515 292641 27136994 1765878 197657232 1264595 8512057 753093 379362752 827200 60837832 937373 5542019 9437994 11415373 113188 77752 144920
1-(2,5-DIMETHOXYPHENYL)-3-PROPYL-THIOUREA 27847420 9795412 5305717 37733796 8262817 13269581 90422192 1258641920 55442088 71309512 7349404 68028320 2154168 3649841 2267672 4707389 3562794 554963 381621
PGD1 1211200 2184718 274976 34987680 1656697 4631904 2119068 10080096 2471460 50909280 3904359 19817426 769373 1151158 4201250 9847956 11814.4 9201.8 9252.5
2-AMMONIO-3-(3,4-DIHYDROXYPHENYL)-2-METHYL-PROPIONATE 428187 1024157 2659133 3129947 6391351 2627496 5799392 4233978 10724111 17562426 4532001 2585917 2029870 9553602 3500526 1122626 296548 7832 139584
SUCCINIC ACID O1-METHYL ESTER O4-[[(5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHYL] ESTER 3507368 644276 18179484 379627264 858196 14258031 8719731 7309762 3221891 8561058 4335741 2717630 672296 3105767 2349218 6344290 16760 14432 8270
[3-(2-PHENOXYETHOXY)PHENYL]AMINE 313658 142596 885113 921815 611417 2929244 11949030 22696686 11540663 5595318 1169522 1337094 900625 446826 549294 147189 11814.4 9201.8 9252.5
7,8-DIMETHOXY-1,3-DIHYDRO-3-BENZAZEPIN-2-ONE 3448826 3166910 1232965 268447 10189197 4257708 6192670 21678852 8791372 19543466 2161080 3994547 2595467 636263 4970682 2884200 195624 25998 38600
(2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL 23660796 419931 62432 62432 64114996 62432 16694678 62432 59499292 4990730 406248032 21904152 241899 5507540 33318006 62432 11814.4 9201.8 9252.5
1-HEPTADECANOYL-2-(9Z-OCTADECENOYL)-SN-GLYCEROL 30716550 54823492 6383487 14312107 10441226 23960354 21745356 2143532 4897876 4116428 17757188 36111180 6987092 2608028 2621963 4439307 18461 13181 9252.5
SECOLOGANIN 9780695 3710789 5134165 71569272 1711673 531011 1359800 5911281 7853666 2644809 116824072 7391549 2583803 84640864 6482093 2288105 11814.4 148957 93665
(2E)-2-HEPTYLIDENECYCLOHEXANONE 908590 418156 298785 2781739 507185 2253163 1231401 2290377 1509223 1510332 1731131 1982757 323480 1271893 337099 500259 400508 94905 635729
2-CHLORO-1-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE 3095806 647486 344727 795045 181866 94804 724328 2775467 7484308 846078 6846858 1581333 4113174 2223670 2948208 1718622 420297 187820 64964
CLOXIQUINE 30556 30556 30556 64562 61180 30556 30556 175851 30556 298417 30556 30556 30556 30556 30556 117340968 11814.4 9201.8 9252.5
3-(2,3-DIMETHYL-2-{[(2-OXO-2H-CHROMEN-7-YL)OXY]METHYL}-6-(PROPAN-2-YLIDENE)CYCLOHEXYL)PROPANOIC ACID 219218 2213499 846112 6252762 422770 4676219 128367 2335199 2071092 6172012 2886117 2917457 470916 665333 1902434 3010629 128367 805172 147975
(2E,4E,6E,8E)-9-(3-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENAL 2985540 4430912 236466 361476 13995897 1102 16101037 101909 7501223 6650703 278357056 1240833 28600462 8299046 46168260 71748 2101 1102 9254
N-METHYLHISTIDINE 215630 215630 400405 6728824 2036662 215630 1335930 215630 215630 1556444 215630 365293 858794 1696109 5194636 215630 2183287 342852 215630
(2S,3S,4S,5R,6S)-6-[[(1S,2S,6R,14R,15R,16R)-5-(CYCLOPROPYLMETHYL)-16-[(1S)-1-HYDROXY-1,2,2-TRIMETHYL-PROPYL]-15-METHOXY-13-OXA-5-AZAHEXACYCLO[13.2.2.12,8.01,6.02,14.012,20]EICOSA-8(20),9,11-TRIEN-11-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 39933896 9503228 7195594 2122045 500491 148958976 24543852 20716308 29085754 6254291 2282739 63365196 26983578 11980831 5247145 96646936 11814.4 7576 12256
8-ISOPROPYL-4,11-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-7-OL 36013 584772 206685 3704494 651284 2672967 1390283 2089544 4821971 8452929 5864055 9629260 283143 4891793 687653 3719637 977184 141484 36013
MONOMYRISTIN 22686220 11226632 8272494 10640228 10102028 56000156 12494791 2592509 21490012 33451542 27565024 56963200 77060240 141426160 1696536 8497195 289792 434615 988517
(3AR,4AS,7AS,8R,9AS)-4A,8-DIMETHYL-3-METHYLIDENEDECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONE 459344 186775 546309 2303632 1333354 2195329 302525 199405 3485881 5047253 1086801 1064080 739222 1366315 1958393 395399 73379 10665 41797
(2S)-3-(4-HYDROXYPHENYL)-2-[[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]AMINO]PROPIONIC ACID 359668704 440785248 104465000 922969280 1778276352 863280704 93441224 359835232 226611984 770147264 206919760 988031104 230732688 1333512064 3955291648 617168256 93265 251864 214741
2-METHYLBUTYRIC ACID [(3AS,6R,7S,8S,8AR)-7-[(E)-BUT-2-ENOYL]-7-HYDROXY-2,5-DIKETO-6-METHYL-3-METHYLENE-4,6,8,8A-TETRAHYDRO-3AH-CYCLOHEPTA[B]FURAN-8-YL] ESTER 18865416 705268 2372795 1769160 346724 3993472 1548991 256688 210072 368274 720463 1283999 338209 210072 33611632 1222880 11814.4 9201.8 9252.5
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID 41621048 14121193 104143 1290405 1810700 1176800 678276 570493 1154487 2001800 1507530 3386848 85701 14911 1176262 81540 11814.4 14911 9252.5
ACETIC ACID [(1S,5S,8S,9S,10S,13S,14S,17S)-1-HYDROXY-10,13-DIMETHYL-4,5,6,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL] ESTER 751333 309428 2780114 7297611 771758 9057400 31962734 777474 10371356 671361 1990072 1447642 638414 734368 958856 172766 79848 40047 9252.5
METHYL (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE 1190738 12054223 3715384 1979189 1381162 1486858 41602268 938742 6584251 3678569 17606906 1257233 6319298 7284735 1994141 4650047 13766 11210 10244
ROSMARINIC ACID 433919 1505055 763476 5936859 956849 11479801 12804948 2391959 6783979 926531 195314 103856 103856 2444084 141892 103856 283689 255037 372200
PRAMOCAINE 4351404 7931542 947810 3088865 3694898 2463514 1657602 4484401 1536812 3181283 3126486 5436769 2924495 12950259 2802012 15914058 908449 215010 239313
(3Z)-3-BUTYLIDENE-6,7-DIHYDROXY-4,5,6,7-TETRAHYDROISOBENZOFURAN-1-ONE 8149986 925914 21620550 5566699 12303394 1527821 10056264 3180429 24793942 146780976 14371778 6452254 1456833 3693017 23131276 2166479 251995 387137 157843
PHENYLACETALDEHYDE 154950512 154298720 19951976 207717264 610549504 244872560 392578048 90549912 406378048 202451072 100653608 302759552 995123136 445748320 871456896 196786192 376945 373143 9252.5
2-PROP-2-YNYLOCTANOIC ACID 13084176 6579165 41407908 39817744 17578264 111952584 28057100 8814644 40588000 6068182 84423192 16767842 200446544 25972050 90220632 17834478 553816 252260 295603
3-AMINOADAMANTAN-1-OL 904116 584883 433825 773167 2228056 3007547 168238 3921405 5648293 375159 4098258 1981821 332920 168238 5882418 18275450 683716 299558 254074
GLYCITEIN 4257745 64054 3694019 2801730 92982200 77285 95865 646726 161652576 3471659 362197440 2183027 554430 1118040 206970000 166699 11847 9201.8 12257
TETRABUTYLAZANIUM 212994 14618 23068 14618 14618 14618 66684 14618 79508 84813 14618 14618 36965 14618 472060608 415167104 108712 9201.8 9252.5
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID 90903040 40825212 325618912 268765728 131439632 1709022080 109992376 98195640 216724512 42623408 63943232 84102864 281501856 195265696 607996736 105552264 650552 1991204 1331781
VANYLGLYCOL 805687 2655746 583803 3021965 532836 638529 9558957 2616737 28649596 2736853 1657974 628541 2390754 1665944 259739 329617 181721 125635 293587
24,25-DIHYDROXYVITAMIN D3 2057774 6280150 3381873 11209283 440133 40052900 2969178 50269208 9267923 4928059 37723812 30981060 5801477 4976150 4640506 6063515 204518 102957 10685
(2S,4S,5S,6R)-6-METHYLTETRAHYDROPYRAN-2,4,5-TRIOL 3626762 2396257 1374811 3252800 1053652 17959876 2601892 5680251 3434363 6722618 1769378 5334156 885313 278901 2489071 12693882 1369841 394716 602508
ONDANSETRON 2080 2080 210102 237811 2080 2080 2080 30016318 82262 92104 2080 2080 2080 2080 2080 116339928 11814.4 9201.8 2080
4-[3-[2-(DIMETHYLAMINO)-2-OXO-ETHYL]-6-METHYL-IMIDAZO[1,2-A]PYRIDIN-2-YL]BENZOIC ACID 3656644864 3570695680 1664032 9905251 1358600 285253 2263891 3128755 518665 725749 256069 606179 242877 2090631 446904 351735584 22925 9201.8 9252.5
(E)-4-(2,4,6-TRIMETHYLCYCLOHEX-3-EN-1-YL)BUT-3-EN-2-ONE 4230500 2185600 4103699 134271040 1449589 118533016 75778424 506165 168405168 4454482 1102093 1077770 589604 893355 1067820 8204890 71680 629789 342164
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 227298064 7294344 1185158 4773083 5570167 109733320 3537212 7763029 7394837 9321739 2546004 1197026304 9024043 131327696 9810373 30928840 9972 33009 29172
GLIOTOXIN 5794747 1888976 4733589 4003941 2476047 657600 3305736 3025097 4885583 3001968 3412392 3350865 10869871 6205060 1085987 5084604 11814.4 11418 9252.5
6-HYDROXYTETRALIN-1-ONE 3196829 15073349 300402 46502140 688771 2500953 2674923 8230180 1550040 2024055 1925300 3211300 2366927 1891332 52320120 1460183 181679 85017 376958
DG 18:1_26:7 7357381 8497458 69336608 50119156 10432733 74013528 9397879 892890 17415634 11773935 1313362 2735298 34943828 71732648 18959934 68941672 11814.4 12414 62954
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 39809408 656421184 475798 18611340 24694938 30770608 9877020 13862509 24759424 16885170 984943424 10918114 16597732 62960008 7665061 7618803 207179 14753 96754
1,4-NAPHTHOQUINONE 9620 512306 9620 1411266 92220 148397 81266 12674 10705 55300 9620 84646 1116293 207456 192960 39202 9620 10336 15110
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-HYDROXY-6,7-DIKETO-10,13-DIMETHYL-2,3,4,5,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID 3362270 102361640 38313 6075048 3171798 9278507 4814752 9198040 306743072 100072472 20000820 4576790 3384069 5402271 921407744 14491123 17989 9201.8 9252.5
(4AR,5S)-9-HYDROXY-3,4A,5-TRIMETHYL-4,5,6,7,8,8A,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONE 422834 3044207 2498390 43197884 26109 27979844 1381938 18565424 23172472 84089992 3688158 37096688 162144 2713796 26109 34417688 297776 362641 558811
(1S)-TRICYCLO[7.3.1.02,7]TRIDEC-2(7)-EN-13-ONE 231962 52975 18058394 398896384 992082 268518208 141344528 52975 467948672 8757603 52975 67285 418299 245603 52975 127129 245509 9201.8 125667
HOMOERIODICTYOL 421327 2059709 1044827 15667648 5158598 1589199 1995072 1101708 3816479 1652132 1885191 989590 786445 4997647 3989158 1449107 172316 303160 255283
(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 9101032 73706632 1273062 7546419 5120671 4277105 1636819 10518999 8829090 18839380 1336569472 5704800 4220790 18784048 5239640 4173572 26229 9201.8 10301
3-(2-PYRIDYL)PROPAN-1-OL 6793755 591109 703018 1571054 1360363 2672871 2234147 1642957 885735 754427 13219305 1132982 422923 4929176 2368534 1781521 351334 307177 304647
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATE 3213133824 816108992 1240749056 3920187392 2655497472 8627746816 1891550976 594936000 1161668224 264180624 1689554176 1603739264 650352768 516207104 1920850560 1398516736 705075 31055 16883
(E)-N-HOMOVERATRYL-N-METHYL-3-PHENYL-ACRYLAMIDE 84696320 39815356 207173 1218752 5812939 649892 20774312 7022811 5235239 5562325 1185867 2180528 4540412 8109399 1212822 729022 7454523 2483394 525580
6-PROPYLOXAN-2-ONE 62593 195919 1206811 984307 270082 1740362 196183 1101043 224399 62593 237094 1522646 569473 62593 113842 62593 317532 387625 62593
PROP-2-YN-1-YL (2E,4E)-3,7,11-TRIMETHYLDODECA-2,4-DIENOATE 1582352 588499 490145 1455225 1438402 10093177 1288442 1835763 1780106 369347 151265 1902098 1126999 552018 160441 68187 838121 436817 34983
CER(D18:0/16:0) 79801464 166631280 35135280 25260954 77014976 112850392 63243596 55735756 31143106 12767182 44926316 247570352 147637344 6655381 45567276 45976192 20214 9201.8 17913
PC O-36:3 2665887 44723748 8404614 4648567 202999 94670 7018466 960823 1318069 42857 4160470 1707071 153059 3541771 7032326 138797 21772 16075 27637
(1S,4AS,5R,6R)-6-HYDROXY-5-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A,6-TRIMETHYL-DECALIN-1-CARBOXYLIC ACID 5753583 744119 69489328 1754187904 1682529 1701495808 1010044224 252311 3025793024 37112632 1092566 6303170 132473 197792 2981699 894619 45586 77848 161198
3-KETOCHOLESTEROL 745763392 635045120 3801486592 26502064128 223503104 3909873664 334848768 2783012608 636571968 2677335552 925016384 3734689280 60210340 23787752 214120160 879593600 867636 740086 54577
PIPERIDINE-1-CARBOXYLIC ACID PHENYL ESTER 16844204 4394618 3145842 2277637 12397186 10628897 8724025 12934889 18447162 6979532 45662780 11635743 3772700 2510522 11511518 3726166 3172557 825775 87484
DIDODECYL THIOBISPROPANOATE 4180653 2256111 7037002 4934827 5605014 3231245 5051265 6169990 4226858 5174722 2055997 5121039 4789074 5398582 7543474 5952925 5933510 3723285 8103474
(4E)-1,7-BIS(4-HYDROXYPHENYL)HEPT-4-EN-3-ONE 982933 74561 154675 11317167 502987 7062155 118067 156008480 1415890 15232767 1484864 4539620 481147 171977 628516 3371712 119597 74561 182201
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (13Z)-DOCOS-13-ENOATE 90172760 10083771 1659204 177128 5728798 14911936 115574304 2960744 3030630 820243 8486849 2550630 1434380 721558 1207785 1500950 11814.4 9201.8 1444
METHYL (2S)-2-(2-CHLOROPHENYL)-2-{4H,5H,6H,7H-THIENO[3,2-C]PYRIDIN-5-YL}ACETATE 217384784 215801456 1572908 190308 16788 200549 16788 16788 16788 16788 16788 167829 16788 16788 16788 16788 94872 22598 16788
9-OXO-11S,15S-DIHYDROXY-13E-PROSTAENOIC ACID 2365032 5987822 2389058 99007136 1025085 1051005 2958770 4511732 6915454 18213506 3609329 2495704 1291531 2074496 6627244 8406724 22027 24010 26132
N-[(4Z,8Z)-1,3-DIHYDROXYOCTADECA-4,8-DIEN-2-YL]HEXADECANAMIDE 66311888 218517088 16605070 3811499 72635296 47172092 20348996 5347842 30401392 6260679 148786976 109309360 373954656 7765622 51552724 14909194 11814.4 3797 9252.5
3-(4-AMINO-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PIPERIDINE-2,6-DIONE 159026 147585 3341171 28079478 570041 4553859 1820168 11459084 372372 5982270 6865927 9752046 453518 1361216 144774 283803 11814.4 36093 37656
SL 17:0;O/16:1;O 10676653 10516954 9416 8805911 631788 62645540 1033849 63208420 780852 5442607 2506172 29536384 7315018 2328103 872157 5553815 30567 11014 15469
1-(10Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHO-(1'-RAC-GLYCEROL) 5272652 713741 1308974 1171101 22037088 2562423 14421298 183820 154893 216187 2471966 1262162 1509435 187435 120401 14827 14827 9201.8 9252.5
(Z)-2-HEXYL-3-PHENYL-ACROLEIN 2983738 1756643 652102 5868526 2696079 7569539 1075571 8150028 4039656 9411757 28507674 11268981 202863 2520911 827097 3361406 190091 301106 213404
ALPHA-TOCOPHEROL 23673676 6313454 24855498 5858650 26711048 8583921 58374352 204140 22761158 5353332 17912762 3963214 4339279 1972391 14825246 1854287 691153 317062 55389
(2S)-1-HYDROXY-3-(PENTADECANOYLOXY)PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE 82521392 27763592 1331704 7688562 18923140 30173988 11798368 2716220 6383460 4083890 17920518 38138576 5959481 4820818 2903536 3330304 15954 13882 27405
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID 3119486 3515716 1488214 589422720 8593513 9188343 2094865 3727355 16271294 84619608 10002378 5779663 902082 1684122 5430103 16171322 954451 357663 127987
4-[(2R,3R)-3-METHYL-5-[(E)-PROP-1-ENYL]COUMARAN-2-YL]PHENOL 3967 3967 3967 12819254 910098 17524362 3967 14238603 3967 484486528 5185446 1713128 619147 1561893 555074 6713212 22589 13284 3967
N-[2-(1H-INDOL-3-YL)ETHYL]-4-PHENYL-BENZAMIDE 271023904 226612336 8884921 16694906 4713571 28918132 7241243 5291814 4896705 3376069 43352684 467866464 2694885 718191 2247122 921720960 116164 225140 12804
7-(DIMETHYLAMINO)-4-METHYL-COUMARIN 4455027 6109428 24772628 8130600 15259125 6246985 579936832 1187204352 503804000 238511552 2784924 3196890 5589738 1269592 1033134 785349 201837 9201.8 63911
1-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENYL]-3-PYRROLINE-2,5-QUINONE 70667 64953 124303776 573181504 2012872 345167104 502274528 483906 959666176 13349437 460431 856792 55777 381061 71705 337526 18205 22870 9252.5
(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE 6963198 2420925 17947842 19363556 39323592 55683436 28994676 38087204 21672084 23839872 18140388 12838340 17055794 1218391 30055906 14467287 232051 450430 458193
3-METHYL-1-PHENYL-BUTAN-1-ONE 444417 207840 10556023 205114512 969644 155213584 121236032 312557 229331232 5250678 708746 32343 1583042 587743 199345 32343 32343 9201.8 139421
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL 7722910 10585246 76876 57795 83112 292658 22161976 114167440 96688 236734 586857 35232 631338 67464 1540830 8716459 168861 65823 35232
(2E,4E)-5-(1-HYDROXY-4-KETO-2,6,6-TRIMETHYL-CYCLOHEX-2-EN-1-YL)-3-METHYL-PENTA-2,4-DIENOIC ACID METHYL ESTER 725786 73848 222146 4461624 3485858 567248 1710762 3368940 3097024 4163858 816021 5721691 708462 444217 2460093 798803 277767 237191 435297
1-METHYL-3-[(2R)-1-METHYL-2-PYRROLIDINYL]PYRIDIN-1-IUM 2107609 97486192 525488 6189329 827850 964173 9523164 19681186 4675247 2284614 6035547 16724804 436633 1094258 126196176 483090 25927 21498 25413
(2S)-2-(P-TOLYL)CHROMAN-4-ONE 5745837 2557720 1342203 7113921 2107697 8040644 32893614 100164952 1942274 7534110 37788324 12743849 242542 706529 1021370 1445931 167741 151279 371395
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL 8297187 574022 29160492 23176330 10056860 101188848 7678483 11110820 16092248 31136476 27991132 6375560 17975248 5574305 9237548 5552670 14677 8640 15403
NOROXYMORPHONE 2491114 3880040 998090 4211567 10550479 2091037 104060688 10556549 58173020 50032720 1646351 5964867 32127 69095 33635316 535666816 171211 14318 26559
DG 18:0_20:3 250361376 206700704 2919432 109004936 7150504 145019808 19566816 2705136 6537187 4019854 10231392 4827589 7305333 14680138 48276960 36159440 15790930 14323041 12637932
3-METHYL-1-(4-PIPERIDYL)PIPERIDINE 4483067 123973992 2697107 2052754 13826727 13150451 5145123 7620447 7212175 12048419 3524522 451945 218136272 9419543 11571193 7209513 14134679 16459458 7675038
SOYACEREBROSIDE I 58011064 12361468 14536759 27250456 52278240 360175872 62092528 12555691 10610051 8610526 18846020 34151316 30910018 31258600 9839834 34261568 24273 9198 17469
2-BENZOYLOXYETHYL(TRIMETHYL)AMMONIUM 2294758 1167028 470103 2396065 1377315 3061291 21081690 2212132 5599327 5966063 329409 1595253 1361730 476105 2020305 2238526 461447 369008 180028
1-(3,4-DICHLOROPHENYL)-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA 13188514 3111090 274129 26260656 473850656 84175344 1641397248 169032608 12284989 18436322 3583996 25156358 5236713 22905830 558647488 17890494 56633 155848 172022
SENKIRKINE 16722608 4048190 3752550 38757232 15150250 3135862 194970464 669384896 152518112 8690104 42464656 65416160 2556839 4251478 22699432 674600 399772 388259 366262
12-(CYCLOHEXYLCARBAMOYLAMINO)LAURIC ACID 83920 102438 57213 124568 1030438 344761 57213 73294 647220 149595 541905 253611 639213 158524 258953 278878 219283 188606 141815
OMEGA-3-ARACHIDONIC ACID 2972559 3852720 13380411 3775293952 4297407 60327096 63875 3622348 5259771 17939558 6065558 51953872 2781538 2535068 2695326 4207958 92723 9201.8 63875
2E,4E-DODECADIENOIC ACID 17763246 679047 13972707 13856754 64616672 49724716 10526080 3353309 64206472 4166890 45660336 7512748 228917312 15711663 20724806 44168932 346945 92862 189894
(3AS,6Z,10Z,11AR)-6,10-DIMETHYL-3-METHYLENE-3A,4,5,8,9,11A-HEXAHYDROCYCLODECA[B]FURAN-2-ONE 391692 88930 6766874 159887264 396094 117602672 88294984 116062 186384928 3421856 275847 25197 1343171 412856 98679 1250570 11814.4 25197 40752
N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]CYCLOPROPANECARBOXAMIDE 150399 310476 10002034 4618102 1314397 1168347 3820817 5608036 6379549 2911000 1905722 1736556 4642522 673038 184989 3534777 21557932 13809230 556099
4-(3-ETHOXY-3-KETO-PROPANOYL)PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER 7893681 3371822 3723061 4876975 38749556 3013853 4525634 14658890 9367909 48022036 11221029 9531726 2906481 30631228 2000424 2205913 447669 155257 505958
(2R)-2-[(2R,5S)-5-[(2S)-2-HYDROXYBUTYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACID 58066904 21881858 8872864 52329668 30606076 93617392 62629544 18941062 26342942 31512728 25234392 24351056 25572324 58180420 34653568 39049220 969451 525856 336970
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 337488416 1084867584 8300293 3727931 143649888 13585859 114162480 29842504 270874592 77959952 141010320 117029944 1169650560 629230656 12455589 4244393 93841 1101541 106971
SINAPINE 6439946 1622636 169182 384723 11350834 5828305 6724613 133731240 145204256 8860852 373240352 12335981 3022595 2435656 10059656 12712657 4104354 518503 24701
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID 1613221 191045 234277 17202532 1527757 132186 3277957 870798 3062832 6003858 1586097 3132884 1011536 2299604 512883 1128485 693880 11772 333427
CHOLESTEROL 38421072 50044540 21122936 60599036 31459692 105223592 26579502 127563136 35100596 31411668 46978688 131172968 20406318 14698457 43310600 85359728 160967 108414 63015
3,5-LUTIDINE 127146 359843 5968781 1714531 186920 106685 17214480 343174592 457010112 175237312 106685 3016438 439629 155487 909085 267272 345946 9201.8 9252.5
1-METHYLAZEPAN-4-ONE 2871376 3219317 1536208 22450334 3514751744 8542438 20544244 39876124 3097434 7115439 24799122 39037836 10178120 3627775 10287031 2685697 1585959 1021676 601099
CER 18:1;2O/24:1 47343672 118361824 19847410 15460406 48497584 30535288 14874025 5953067 21352890 8930321 9032333 38070304 70594752 23856730 15637045 24496164 11814.4 9201.8 15134
(E)-3-(1,3-BENZODIOXOL-5-YL)ACROLEIN 23460508 31518164 6750207 74044408 131326520 61278600 5008414 22275652 14886742 59909160 15391886 72875624 17303428 97555528 292887168 47126868 200698 88791 138262
[(2R,5S)-5-PHENYLTETRAHYDROFURAN-2-YL]METHYLAMINE 3965228 3462076 12619677 974757 867972 350258 350258 731920 777997 826717 12241629 1457445 26598826 1127899 2520643 815964 571245 2956936 750781
1,2-DIMETHYL-4,5-DINITRO-BENZENE 5185818 132725616 325845 41481056 3826596608 134291760 8543297 39210856 6434373 21209600 697046 202217232 13605566 25344974 3204203 194802880 144094 417437 732106
(4S)-2BETA,3BETA-DIHYDROXYOLEAN-12-ENE-23,28-DIOIC ACID 7577909 1475333 5065778 4289727 2631982 26141756 4807719 9276714 10898823 3664852 13071045 19835314 3371487 786836 8093331 3271087 1650380 2047635 1879592
4-(3-CHLORO-4-FLUORO-ANILINO)-6-(3-MORPHOLINOPROPOXY)QUINAZOLIN-7-OL 108245448 105377816 713640 1009488 67462984 2781712 5109077 4655992 639327 2440091 8786070 2056457600 12254316 51810796 14072455 63061520 1095049 1542469 242887
5-HEXYLOXOLAN-2-ONE 2890638 291608 1727658 792721 6173645 43493552 3349557 3419808 19584156 14797417 2645760 55366008 11494753 20626580 26801622 2675698 122459 130410 217028
(2R)-3-(DECANOYLOXY)-2-(DODECANOYLOXY)PROPYL TETRADECANOATE 667549 242135 1833111 180872 5464378 6993120 835091 40507112 4012744 265166 4216874 464515 312045 282293 1391138 3343064 19923 2116 14036
(3R)-3-(3-HYDROXY-3-METHYL-BUTANOYL)OXY-4-(TRIMETHYLAMMONIO)BUTYRATE 368641632 27507502 22788038 1278017 135825856 1214427 188040704 7371733 289817312 143193136 379108576 38665744 45491380 6178401 81795592 4189258 65646 134027 53066
(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 134338976 328929216 3798693 4212333 763410432 1202575 141701232 17016148 224994208 8291536 409494880 1157418 175309664 914924 95235288 11593762 302834 141295 693821
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 564829888 2179661824 63528620 33427968 1081166848 73250224 188875808 34961856 675392704 64405040 2063799808 312620000 655941888 903509440 244439568 99570272 449513 411249 717452
PC O-36:1 1524982 62998480 1623506 190282 3987963 4663965 4884 7901437 305237 2448609 2971354 1696070 11764305 3198941 853325 437910 4884 10330 9252.5
PYRIDINE-2,5-DICARBOXYLIC ACID DIPROPYL ESTER 1673794 1426923 637967 4527279 3670804 3167256 7729139 4667433 9518473 3820513 5006311 5843064 1296261 5570574 1205797 266113 260839 167883 56018
5-DODECENOIC ACID 5617910 388524 3351753 21761082 2396745 191612880 4907399 27127206 9098821 2548271 4857279 49252460 2333806 8497227 3504765 3031273 451565 255775 343553
(1R,2S,5S,8R)-7,7-DIMETHYL-6-METHYLENE-TRICYCLO[6.2.1.01,5]UNDECANE-2-CARBOXYLIC ACID 2851389 4951815 1388390 58728816 1788408 22204 22204 343962 2512375 7176896 290095 28239528 26508742 1962429 1806113 1190332 22204 129617 465874
(2S,3S,4S,5R,6S)-6-[[(4R,4AS,7AR,12BS)-4A-HYDROXY-7-KETO-3-METHYL-2,4,5,6,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 92848 92848 1396616 4610462 1116107 92848 2897139 1675409 8822732 1997871 1315528 3013967 3236964 1327577 14800856 1184128640 11814.4 23931536 29401458
PEIMININE 183858864 1658228 1108661 379729152 4948268 16308253 17228 348120608 2333420 267246112 1366737 56925124 9980149 2606318 351602 45926576 106502 111186 17228
(Z)-LIGUSTILIDE 32458172 10461916 17272966 4428218 17789392 56493808 6734193 1596126 27518852 969365 17063846 34568996 9144754 10165557 17387340 5246876 157630 229602 170698
N-(1,3-DIHYDROXYPROPAN-2-YL)-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOYL AMINE 125733736 3833126 10732731 1301008 85790992 5175678 52171244 500820 99794608 2627900 450855872 298295 9141091 7653177 152192656 5513817 22870 8737 13344
2-BUTYL-3-METHYL-PYRAZINE 1607933 4090351 1603058 11381580 16196675 4595757 2035445 70217184 2721706 13331538 6483848 11469094 5445267 2642175 7226905 1774400 69573 94739 16688
(E)-3-[5-[(E)-4-HYDROXY-3-METHYL-BUT-2-ENYL]-1-METHYL-IMIDAZOL-4-YL]ACRYLIC ACID METHYL ESTER 21930096 1964935 1228518 1163396 64669596 20828220 79944064 3897861 46688724 52183392 91362384 6084976 29097074 14196766 51007020 9069459 183433 111754 9252.5
2-INDOL-1-YLACETAMIDE 1516717 2373935 375203 7129452 2045539 19468964 5394384 13863964 1188763 2320654 5340085 3184687 9271450 584815 1799144 2318560 86458 90407 104423
2-HYDROXY-6-[(Z)-NONADEC-8-ENYL]BENZOIC ACID 18794064 6129305 4535274 36543356 4746343 104520848 14075824 162727488 7165100 29436848 224169760 249415248 2485011 33876732 24535062 26757226 10618 9201.8 9252.5
5-(1-ADAMANTYLMETHYLAMINO)PENTYL-TRIMETHYL-AMMONIUM 612199 131884 12972 144029 637787 131598 12972 114795 12972 167507 12972 874712 12972 1026411 12972 12972 11814.4 12972 9252.5
9-METHOXY-2,2-DIMETHYL-6H-PYRANO[3,2-C]QUINOLIN-5-ONE 53125116 52312384 1648619 34121048 5862910 13916388 21483836 73128760 17340496 16889628 63280708 42597032 6094327 2059257 7023211 3277063 22498 13594 20110
ADAMANTAN-2-ONE 4370624 2185600 8374700 69086384 1999375 13214291 30600178 737058 73863760 3294257 5039951 91854 8826952 8998963 3619169 8204890 151275 589890 91854
17-[1-HYDROXY-1-(5-METHYL-2-PIPERIDYL)ETHYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL 1026808 407390 28526034 4756805 449612 2999264 507310 69584368 1633209 4102970 1555251 209099664 507072 16904992 883545 6021421 19634 90055 16625
(4Z,7Z,10Z,13Z,16Z)-N-(2-HYDROXYETHYL)DOCOSA-4,7,10,13,16-PENTAENAMIDE 9056416 36264804 76283 76283 4285565 3375014 246206 2573646 1107495 5017763 2048022 197885536 76283 13246311 95702 43592048 147067 173175 723790
LATHOSTEROL 5788143 4596637 639518 924182 1128266 11207253 1136463 3495163 23456366 976750 1015705 5613772 7745769 569254 1101679 491830 121715 83539 16715
EPA 1031450 1386312 342993 345928736 1923245 2728800 61722312 2601218 3085578 36014592 4537944 2177385 7602735 2900234 1454651 4219755 155838 198531 19209
(4-ETHYLBENZYL)-METHYL-AMINE 846610112 80121088 328769 5119729 1592825 1269957 165669 536071 1112643 1869169 568051 1781830 629391 165669 148154320 1140775 283252 226827 400850
(9Z,12Z)-6,8-DIHYDROXYOCTADECA-9,12-DIENOIC ACID 26464762 4743313 1941603 9273630 30939838 56635736 47796384 5919544 3085420 145293 3966419 11792303 150913328 2783643 12554169 443062 494785 368494 213469
(2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE 147150720 72423696 8302755 42396408 77047472 294100192 66842252 15366554 32375460 30519826 72382592 85975632 92047368 72631304 23387850 11692654 1418632 527079 985472
COUMAFURYL 3381301 4809376 2896413 39779124 3798063 5485148 3298321 12604359 7683224 8910565 6370990 4959549 1478307 6329237 7318337 1681727 51148 218450 165241
(E)-5-[(1S,8AS)-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL]-3-METHYL-PENT-2-ENOIC ACID 12541 156080 43162336 712188096 418980 456870176 321680512 99223 782050560 9221694 710335 826624 161909 154906 12541 12541 13494 12541 13635
DG O-18:0_18:1 9134034 38486520 3427416 918939 4467166 24009400 2888492 576957 1425995 483466 10262547 8165533 62756368 4233294 202941 1248761 11814.4 8043 9252.5
8-HYDROXY-5-QUINOLINECARBOXYLIC ACID 2982079 186377 1299949 22148890 28852344 17931706 36487288 141643232 10963552 5248086 17173832 31565764 1281769 1699757 6343390 3062829 43783 171725 125216
1-[3-(ACETYLTHIO)PROPANOYL]-6-METHYL-PIPECOLINIC ACID 29403336 95434840 3876589 140749088 29776682 1011451072 279746368 1613119104 16374265 6658473 38512132 72404792 19139410 11140497 213977520 8325797 3659781 1273201 1439902
(3-CARBOXYPROPYL)TRIMETHYLAZANIUM 3756774656 3023635968 3514615040 647322368 3272547840 1874451584 4296460288 1306891520 4816753152 2898098176 5076614144 277389888 995812864 390353632 3663026176 542392384 9931687 1299369 680888
METHANESULFONIC ACID [(1R,2R)-2-(METHYLSULFONYLOXYMETHYL)CYCLOHEXYL]METHYL ESTER 34074416 11413972 3766181 21513902 2485248 34316552 1947910 6530135 21053194 5331051 13246419 15626770 26769384 5457524 8852579 2183366 526554 472530 261789
STEARIDONIC ACID 4457917 854085 68446568 91237640 14559547 3221854 11080553 4467693 11133796 23044524 101784840 4822135 3764454 9862368 29718238 4203849 643562 279547 254245
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 64934604 640499776 5345499 42315624 33446852 88758696 13993420 39044504 43847100 44595688 6371638272 22490468 28995742 107510920 16545311 13453749 11814.4 9201.8 1959
3-(7-METHYLOCTYL)-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE 4239932 4321678 1451996 6887030 2906580 8404108 2504170 19208478 3874007 20396916 3011024 9293614 167647 2061571 2565922 2878789 634067 420287 156770
14-HYDROXY-TETRADECANOIC ACID 1929559 1708889 101692280 105430688 9645636 1340851712 3358085 58341140 50234200 530176 67019692 152036128 124954560 125328200 42706356 20003768 209255 266151 216602
3-[(3E,7E)-4,8-DIMETHYL-10-(2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)DECA-3,7-DIENYL]-2-HYDROXY-2H-FURAN-5-ONE 2520242 370443 1382213 2920198 4585684 370443 3716682 509674 1012272 1967393 2168604 3472028 26041626 586246 4965613 563030 11814.4 9201.8 9252.5
[3-HYDROXY-2-[(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOYL]OXYPROPYL] (6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOATE 8599614 195645 2785190 833818240 1883867 13997247 102117080 624513 250179808 3943793 2039861 4614302 165476 615132 5371615 2152337 235898 173980 189140
BUTYRIC ACID (1-METHYLINDOL-3-YL) ESTER 2242967 497005 62329 25763024 6275891 2728622 4360944 9221679 3016966 12852372 1204934 26117262 62990724 4266880 8893505 1780612 409656 606899 103946
(6E,8E)-3-HYDROXY-10-KETO-4,9-DIMETHYL-10-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-DECA-6,8-DIENOIC ACID 8149986 2053372 1357945 6339367 12303394 3516683 2207806 3179567 3231523 6005599 1204793 3390754 1456833 3693017 2822821 2166479 364669 387137 174366
4-[1-HYDROXY-2-(METHYLAMINO)ETHYL]-2-METHOXYPHENOL 28874012 6275892 7344837 59649628 46599608 5496734 129103808 242550128 108833480 17182510 90609400 115588304 3816007 6154679 2972861 771736 849512 289086 358212
ACETYL-N-FORMYL-5-METHOXYKYNURENAMINE 3899578 844865 2320644 14059565 2386514 9300813 13824990 29088976 10592959 7504544 7295150 7163218 1589508 71216 1090133 1682953 18567 16747 90800
3-CARBOMETHOXYBICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID 19845670 6709612 6153363 3599057 1197805 3575414 1430195 5744943 7067846 2195175 6631640 17998658 344439 1118460 13207956 4804536 283254 204540 198322
(Z)-N-ETHYLOCTADEC-9-ENAMIDE 420828 492676 338663 81663 356876 448453 247636 1043119 150803 289443 163908 383767 288136 413180 62869 523499 183694 99382 409678
PC O-38:4 1566603 2118064 1106622 240663 1883104 1079672 14944162 19901456 5113877 1486505 14897828 14313394 582667 29510194 2752142 1149090 25715 9201.8 9252.5
THIAMINE 190437920 141481840 12786369536 22689335296 36116500 319537504 622839040 159739680 27148522 199214432 72257784 268879392 365331 6958260 11590650 277854336 189412 709781 25611
3-(5-HYDROXY-6-KETO-2,2,7,8-TETRAMETHYL-7,8-DIHYDROPYRANO[3,2-G]CHROMEN-10-YL)HEXANOIC ACID 43236 43236 1922999 43236 43236 2842661 6976092 3741614 20347536 43410616 43236 43236 43236 2169211 1289084 1191491 90736 244808 43236
1-(5,8-DIMETHOXY-2,2-DIMETHYL-CHROMEN-6-YL)ETHANONE 521653 2566417 90947 2046190 1053659 1544409 1355612 250392 2721724 4698056 2655766 1130951 870362 2469758 2077952 980993 250904 90947 515110
PC 8:0_28:3 31901660 275814240 778407 20070484 4243351 27770866 7750394 10903967 15425079 23202040 1227178880 8615430 9975517 45569224 8363565 4755410 28278 9201.8 9252.5
4-HYDROXY-2-METHOXY-6-METHYL-BENZOIC ACID [6-HYDROXY-8-KETO-7-METHYL-3-[(E)-PROP-1-ENYL]-5,6-DIHYDRO-1H-ISOCHROMEN-7-YL] ESTER 159024 241983 1211642 1670926 1313958 504829 2350428 2296548 2072789 6161211 768014 1298852 1303316 2321554 2485344 87678 247695 202747 29392
(4R)-4-[(E)-4-(5-KETO-4-METHYL-TETRAHYDROFURAN-2-YL)-3-METHYL-BUT-2-ENYL]-3-METHYLENE-TETRAHYDROFURAN-2-ONE 13459703 1853750 3443221 430993 3610234 3719913 7071492 190409 77437928 5091629 3602592 23514900 3078892 860957 35982656 1549902 25554 9201.8 9252.5
C17 SPHINGANINE 180158080 59917844 9339019 80260464 5352784 167239616 6647519 655456960 7362982 37302476 8989661 1848839552 17056254 58719188 3106419 511252640 9602506 5698046 7141742
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 212427 934005 441847 529293 559596 12992 126968 12992 77359 134960 300914 12992 44678 2850980 864973568 5548559 12992 13807 9252.5
(2E,4E,6E,8E)-9-(3-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENOIC ACID 755287 212129 2202075 3136683 13743211 453011 5417548 920845 138270688 11181225 12280217 511283 1732798 3232341 9515916 1427850 835384 386507 131278
4-{[4-(ACETYLOXY)PHENYL](PYRIDIN-2-YL)METHYL}PHENYL ACETATE 1712 1712 313846 1712 6109755 59540148 3091698 1712 1594446 1025451 1712 1712 1712 1712 200756 433788640 11814.4 9201.8 1712
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 19096800 99325040 4909083 32479718 13194411 21377362 15299211 3506336 17101402 5178540 877185152 11959776 6334699 10436946 3515483 5967652 18129 12855 18692
(6AS)-1,2,11-TRIMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-10-OL 8844935 7053438 1033124 4584069 5797235 17435552 5786644 3054366 2815124 6132251 133419 29325408 4950635 4153973 6918718 89844344 56045 3832 25019
ACETIC ACID [(2E,6Z,10Z)-7,11-BIS(ACETOXYMETHYL)-3,15-DIMETHYL-HEXADECA-2,6,10,14-TETRAENYL] ESTER 6074699 112199600 19664538 14736582 9001306 47724628 10145946 2612332 11795357 26963852 340451424 2989611 2653977 16330935 15023538 1245341 468216 119332 10587
CINNAMALDEHYDE 1328148 159702 454754 4413544 1331111 201063 6149480 5197318 2499169 9617178 403085 393109 964673 550462 1459132 1773685 232471 251360 123853
(2S)-2-AMINO-4-(BUTYLSULFONIMIDOYL)BUTANOIC ACID 9796785 13668046 4254662 16577109 34232848 5100332 2871520 3600529 3342340 15224507 5289397 22481578 4742852 21929780 34582776 9721078 2066569 2119787 2411585
M-COUMARIC ACID 23475576 31529056 6745708 74046600 131523064 61283448 5008414 22307946 14886742 59926108 15416907 73013128 17306088 97899072 293017984 47238072 200698 24056 138262
(4AS,6AS,6BR,8R,10S,12AR)-8,10-DIHYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 7515908 7021631 672316 1728463 11303665 8332589 10854814 6753281 2398745 12350046 17702860 3636620 10601487 4274900 11294304 7197410 11814.4 9201.8 9252.5
ACETIC ACID (2,4-DIMETHYLCYCLOHEXYL)METHYL ESTER 9752360 46933 8699670 6475575 36237576 2711514 4903385 1698197 35890316 1920045 25601522 3887499 129153984 6599329 10913674 22520722 75237 46933 49976
(3AS,7AR)-3A,4,7,7A-TETRAHYDROISOBENZOFURAN-1,3-QUINONE 14215198 5907753 2298092 7146916 1546645 7226512 17885332 41669916 16975212 12819156 3902618 9803275 1355734 486794 4148456 3224644 221426 210887 326521
11-HYDROXY-UNDECANOIC ACID 192245 192245 433747 1290946304 1129274 53840504 192245 1475994 192245 4895216 850367 27790514 266200 1170631 192245 10472442 192245 816839 366049
CURAN 12674153 5076863 1167918 5262633 11361956 20817436 13219436 46680272 8239922 24551086 12923273 22289776 3162779 7466006 5231359 5714360 42743 165591 14063
(2R)-N-METHANESULFONYL-2-[4-(2-METHYLPROPYL)PHENYL]PROPANIMIDIC ACID 767134 235716 2561811 107272680 991445 81655376 52530764 2587454 55452712 1296722 316393 1462905 1338459 454724 829327 587893 343362 263788 352523
(1R,2R,4AR,8AR)-1-[2-(3-FURYL)ETHYL]-1,4A,5-TRIMETHYL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALENE-2-CARBOXYLIC ACID 3475291 3611315 2900701 1449850 14378456 1423057 3099029 4123285 15970510 23669682 16228316 2813568 3083747 376289 2058236 3802020 232794 72770 100432
TRANS-FERULIC ACID 68155 68155 1404151 980802 21304120 872187 47125932 2485901 7957190 1214851 1262557 68155 1243527 4921298 8931285 68155 103689 68155 568941
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL 1311574 493706 293479 147750576 6460018 3137149 2635243 1643169 2416596 5700848 1795471 4053544 3488378 34020636 3211476 1810129 162971 2126723 502108
ACETOPHENONE 125099 261538 281568 3048677 4751977 2435285 1028919 715074 1863351 1449635 125099 125099 767632 682983 2838615 370416 344720 236704 125099
SOLASODINE 8861 140197 12812835 8861 8861 8861 8861 82557208 148651 4977007 19198984 731874240 97791 5374006 588583 100044 8861 10830 11090
CER 17:1;2O/16:0 17964958 46800752 13895608 22949750 22664370 135881984 10486268 24601914 11085738 6736573 23714998 27456424 33285052 550825 14547253 8377755 123318 17208 89732
(1S,5S)-6,8,9-TRIMETHYL-4-[(E)-PROP-1-ENYL]-3-OXABICYCLO[3.3.1]NON-6-ENE 813601 472774 10426273 47368756 1379438 7036244 3044271 841734 7100701 5693376 1320318 5505941 314205 830838 1717531 529590 138902 121077 183695
SITOSTEROL 241799776 47734508 153469472 209541472 397370752 13796618 507989184 4610986 378134880 257619584 400400992 298941632 98854992 74008584 283066656 272058496 615575 301445 622995
CER 18:1;3O/16:0;(2OH) 893629 985653 10659071 33740356 4747363 6582068 23392224 5608445 8392289 2879573 9300726 27679270 1672029 3003538 4874681 4336141 16760 16361 9252.5
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [2-HYDROXY-3-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PROPYL] ESTER 336311552 152609664 1550324352 1291728640 130579936 2040897664 225236768 97263568 1012594432 318185728 198610704 146421648 162508688 1189064704 386955072 1380740096 193159 338540 54008
[(1S,2S,5S)-6,6-DIMETHYLNORPINAN-2-YL]METHANOL 2796889 4239557 2765434 19853672 2264945 62854880 45909884 735290 36858380 3481348 1887720 5230348 5266092 8472598 736554 972565 437642 492908 603657
7ALPHA,24S-DIHYDROXY-4-CHOLESTEN-3-ONE 9070029 3762808 1097590 4491489 3417882 11143923 2168965 12375239 3454500 1423700 36105644 18747852 34852000 2374769 4095640 3988453 45784 34783 10479
N-[1-(6-KETO-4-METHOXY-PYRAN-2-YL)-2-METHYL-BUTYL]ACETAMIDE 21230296 9608229 2841372 7633932 615545664 8303512 165793744 14613335 445309440 388885056 6441197 10455577 5332396 37629696 2259030 4944358 3281594 723670 402909
2-BENZOFURAN-1,3-DIONE 5574148 4058159 12258990 10155738 597601 8403666 597601 7450542 12487271 11049564 20794450 11075968 1020729 10562165 9060495 9119752 20043816 9822974 10467233
(2S)-3-HYDROXY-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL DOCOSANOATE 16504520 2423890 1364052 3531247 5133041 3155649 9417014 1129620 267880 4026795 5767839 3623111 774959 15691 305676 294081 15691 9201.8 9252.5
1-[(3R,5S,8R,9S,10S,13S,14S,17R)-3,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE 156566 5388 3544059 66023980 201427 24749956 29123292 5388 81623360 1026309 672894 5388 5388 97531 5388 333299 26378 61501 5388
(1-CARBOXY-2-HYDROXY-ETHYL)-[1-HYDROXY-4-(3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTYLIDENE]AMMONIUM 33969120 63196500 936671 549020 174912 22648134 93304288 4100124 5558562 283217 33500072 567602 17724182 19683988 16129519 1177747 21866 9201.8 9894
2-(2-ETHYLPHENYL)ACETONITRILE 4570461 941214 13480142 26118176 4691851 6631700 6360574 2906980 583474 3467033 41051844 3094646 2396211 1276307 12185476 3560366 229905 184504 396160
HELIOTRINE 1811488 1967716 2545168 3063458 5560558 2599930 15627730 39063828 32607826 18662874 2496244 5485013 522917 15531934 3912407 2530332 124057 1023221 2052622
1-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 52965920 36559744 9875736 5862558 13709495 4336156 44086884 11337 70547088 416729 62763964 5017494 67478176 11585077 35664136 390451 24716 11337 14208
(E)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPTAN-5-YL]HEPT-5-ENOIC ACID 751333 55544 7601982 15713910 611873 135204592 106345936 217689 143999424 1660682 1187999 862407 638414 57081 337557 137791 11814.4 55544 9252.5
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 6912478 42101244 382012 21187412 134379440 4674162 6394315 34755948 11055722 9571867 98002984 3797546 59305524 839362 29012720 5702948 363119 94956 62082
9-OXOODE 15837957 3115049 1643183 106826288 28897146 52766300 24670824 16115294 26845554 44028764 75293592 20728654 146032080 54969500 40356404 69716544 619534 389569 402686
UNDECANEDIOIC ACID 332454 231692 28815812 320598624 2507095 256984656 217300032 3833735 341845440 10385381 944801 1198803 845162 519725 1376048 208826 252067 144528 90303
2,2-DICYCLOHEXYL-2-HYDROXY-ACETIC ACID 73956 459034 78719864 82445296 4439655 1014825536 9956448 42218504 40058004 8538973 50929224 116948896 87981912 84829024 31158936 15139419 339537 232359 73956
4-AMINOBUTYRIC ACID ETHYL ESTER 12865671 6908552 1094715 11823429 15396989 8906909 943562 9235460 10719113 6741386 4617370 22937360 40446504 14648283 18190130 3964203 4962703 6654232 1172690
LEU VAL 46141120 2692857 2692857 27437584 4607999 28552140 4919426 3979685 22600488 368316096 90330376 46449632 5557341 88275728 5339671 107861752 11814.4 9201.8 9252.5
5-OXO-ETE 309384 1029957 6089732 34501684 517527 32060040 41393524 504419 54134956 1384906 366814 3970340 146800 690142 993840 84196 110523 26233 223983
PC O-36:2 508335 104026040 848779 861088 10783694 1044982 5094757 4489098 936537 1999426 16839016 13960178 8978841 11346451 8925891 5212489 33355 12217 26309
3-METHYL-7-PROPYL-XANTHINE 4651595 338562 4570897 4625940 1483360 3135697 11046640 42644640 2040185 21119964 9619568 1857278 1437774 1920675 6163821 3929621 358290 153747 116795
4,8-DIHYDROXY-6-METHOXY-3-METHYL-ISOCHROMAN-1-ONE 1476325 4814300 644673 614593792 6212308 6343386 1645411 3752996 1284262 2341832 2766970 1255742 426833 110198 928960 242791 43133 9201.8 52396
CER(D18:0/18:1) 46800984 58911084 70634880 78568872 20612054 540119232 11770268 98375224 16884914 6270330 158899568 262060416 282225056 5376314 36433752 17831302 203903 61682 207777
(8S,10R,13R,17R)-17-[(E,1R)-4-ETHYL-1,5-DIMETHYL-HEX-2-ENYL]-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE 150491968 57418120 180978608 827474240 92198344 263387920 145633616 120447352 143161264 67418960 247880784 199874656 19663474 29533260 180413664 112545904 241722 80170 224430
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACID 3726734 12860629 2014109 234976320 10362769 9853528 15318300 7489564 14163204 4759359 64140288 16004189 14489959 4086941 50474588 4753366 235832 80630 77858
1-[(1Z)-CYCLODODECEN-1-YL]ETHANONE 2049444 1677710 7511513 44270232 1053099 40029420 44377344 391323 67678720 1866658 1720052 1861879 1323992 1288082 1007171 1011088 121677 256617 89433
(4AR,5R,6R)-6-HYDROXY-3-ISOPROPENYL-4A,5-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-ONE 14911566 771497 337169 4901306 886754 17968756 1256066 4135695 4262605 31008148 2983648 4642192 314743 102390648 11998716 2260976 254337 114432 217712
GLYCYRRHETINIC ACID 888255 46946 2298243 4249195 46946 10388639 5751624 857502 132718552 217992528 232706 1128870 1742856 434708 1359890 2510876 197359 82466 46946
2-AMINO-5-PROPYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER 30858632 155916976 2089380 13906534 21274780 12964403 91114352 2089380 551920960 27710014 179651248 35508756 244486448 77173256 168702768 22485400 11814.4 9201.8 9252.5
(2R,3R)-5-[(1E,3E)-HEPTA-1,3-DIENYL]-2,3-DIHYDROXY-6-METHYLOL-CYCLOHEXANONE 5442289 2893696 770691 3111148 5662941 12800957 1726137 24005240 1180427 5280660 7969433 12349438 255123 1308688 9481852 2737316 271825 282743 151383
8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-ENE-2-CARBOXYLIC ACID METHYL ESTER 4261514 4428821 405975 1615590 10517075 9538528 1845530 1077330 6041723 3997661 4795628 7039782 138046 3636503 8874495 5032059 657326 258724 61338
(5Z,8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-5,8,11-TRIENOIC ACID METHYL ESTER 2440937 2032895 243541 22230836 1474876 3248850 11025634 961442 17424526 2200600 5813508 2812225 207465 2138371 10156419 1192721 23882 52776 15325
(4R,6S)-4,6-DIHYDROXY-3-[(E)-3-HYDROXY-3-METHYL-BUT-1-ENYL]-6-METHYL-CYCLOHEX-2-EN-1-ONE 13187877 6814632 121458080 37147332 27538780 16677819 74989712 3044659 214315232 991773632 120840912 7885091 38620908 7455164 128948120 28183104 194046 254735 325349
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE 564147 16492 3869045 85508936 10413638 31317830 19747388 2590386 38046352 3636668 1533789 2412009 1018838 1160540 3576030 61562 35056 61386 16492
ALLOXYDIM 6167291 6409753 9933167 91337976 10692668 8431600 2425846 31053870 2998065 15421395 3705116 38686648 3100395 1841066 12900428 5249008 319316 99243 32979
CHROMAN-4-ONE 37923532 39677984 715587 53113444 145088816 59755708 88925520 21166216 94178888 52824536 23739160 73159504 237189088 103023712 202266384 49540376 343001 400892 682855
(3AS,7AS)-3A,4,5,6,7,7A-HEXAHYDROISOBENZOFURAN-1,3-QUINONE 2379116 3416676 1889036 9132769 8808738 1943254 15108526 9574697 15268576 4540154 16184465 5950707 557463 1398099 20834708 415890 364050 213489 461691
PYRIDINE-2,4-DICARBOXYLIC ACID DIETHYL ESTER 14856429 630631 137526864 750115 1875648 1129874 155522512 10264531 705687232 48228196 30212204 1881876 3042580 3710896 993265 1965122 11814.4 138332 14939
4-(2-KETO-2-PHENYL-ACETYL)BENZOIC ACID 5580222 4058159 9696230 9912151 1797184 19273014 1797184 5402620 3185072 6264825 21550260 16951328 1797184 10704736 15192534 7276769 13810439 8717763 9103182
N-6-TRIMETHYLLYSINE 1254849280 199431712 31453572 2885093 969695424 22990528 698308800 541717 417309248 1393349632 1175507840 28586280 479122528 1289246208 1394094848 47817812 19341 11744 9252.5
2-HEXYLGLUTARIC ACID 7444377 1303705 108745368 110042344 9300074 1399284352 7704338 56073924 61278096 12649737 75253928 170310944 131814368 132727296 46468004 23030126 181446 305403 294270
TRIMETHYL(2-{[(2R)-3-(OCTADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 74860680 151628720 4225297 3186727 81500480 1476032 16072170 4867080 69925880 20235756 282430656 67679696 138777008 18312388 26736926 27562100 33347 13957 9252.5
PHOSPHORIC ACID 331533 152813 692115 441544 1304507 889023 196689 1265613 152813 929129 363342 152813 152813 839354 152813 967600 2738582 1420952 1667118
(2S)-3-HYDROXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL (13Z)-DOCOS-13-ENOATE 193548128 14243607 39580688 1879376 9771553 34436408 178735104 2705963 3506413 18194112 9293796 3682363 2358788 1810591 737219 229690 26723 10538 23828
8-[(2R,3R,4R,5S,6R)-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,4-BIS(OXIDANYL)OXAN-2-YL]-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE 3818731 77478 1625612 14696 3014892 126282 48038380 80009 898300 295476 6064441 121543 437202 79963 1485004 90523 13837 9201.8 9252.5
CYCLOHEXYL-(2-NITROPHENYL)AMINE 15138756 573765 4065126 2799936 2121679 3155859 549955 1620055 1258390 1222374 869591 5101562 1857047 17759144 2465835 4232013 214855 342759 410616
2-(2,5-DIMETHOXY-3,4-DIMETHYL-PHENYL)ETHYLAMINE 2425223 10310568 2633910 1540296 1672547 719366 1752354 4518749 4393183 5835246 1527092 5947535 2881694 3292228 1565159 399704 3603038 6196047 1596455
(1R,4S,5S,6R,9R)-5,6-DIHYDROXY-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDECAN-3-ONE 1398349 1338590 137440 88044464 1693638 28313656 483122 6917662 2580136 50586280 1636140 5792982 435142 1895427 137440 5238254 339414 280523 1131463
ENT-KAUR-16-EN-19-OIC ACID 229053 1520087 6914291 103238112 1195716 72608088 65683864 262055 180707312 2098980 7192331 3048729 112163 235309 907493 422423 18877 33633 19813
METHYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE 24780020 29421588 6286580 61261376 127726624 61190100 5005402 22149372 13906562 56117392 14933940 64166200 16198763 89102368 275349152 42857156 63219 50662 32807
2-[4-(METHYLAMINO)PHENYL]ACETIC ACID 4472478 7331834 469473 27185740 2564625 42419724 7903427 21763902 65542584 25900886 7334358 39024956 5555264 88107104 8732875 21235868 2622286 241310 133070
1-ETHYL-3-METHYL-1H-IMIDAZOL-3-IUM 277990 2286607 496425 820509 4341925 4025108 1984594 13870467 14635602 459012 2819955 1146487 8438425 3067277 551086 15381720 1694675 1738093 416216
20-HYDROXYECDYSONE 1631433984 1612885504 21508364 2799422 63115676 936965 51167944 3345844 250881 20470088 5031054 5159163 107594424 50727248 93066256 198986 808389 258748 243198
ACETIC ACID [(1S,3R)-1-[(2R)-3,3-DIMETHYLOXIRAN-2-YL]-3-[(5R,8S,9S,10S,11S,14R)-11-HYDROXY-3-KETO-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]BUTYL] ESTER 4108953 20837958 458008 369638496 587985344 360356672 65326124 55956372 6568460 80308320 7721945088 3170157824 5868583 798256000 3509701 19294144 557355 475418 9252.5
(E)-2-[2-[(1R,2R,8AR)-1-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]ETHYL]BUT-2-ENE-1,4-DIOL 10767362 1610522 272744032 2103154560 14679738 63446636 8321787 7195553 85213744 231361856 6210491 184730528 751527 5767275 980043 10711309 36904 13247 9252
(4Z)-2-METHYL-4-[(E)-2,4,8,10-TETRAMETHYL-6-METHYLOL-DODEC-2-ENYLIDENE]GLUTARIC ACID 1017801 2907247 1196015616 5300784128 12343911 3251289088 3141760000 3278435 6081268224 145865760 3567163 1329618 8521281 3442561 111562 301071 453665 187993 13533
(3BETA)-STIGMAST-5-EN-3-YL BETA-D-GLUCOPYRANOSIDE 278622784 63212016 181345040 245702208 430433344 19082170 570860800 5393145 427197344 296425600 450749536 338871680 121744992 85299968 307618816 330153248 20850 9641 9252.5
PHEOPHORBIDE A 2105967616 20390754 112388552 44836628 521545600 81035856 1283381120 2190723 346278528 153091312 265562352 3539805 3580953 31759754 39505592 66901780 11814.4 9201.8 1883
(1R,4AS,5R,8AS)-5-(5-HYDROXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID 777396 1816402 127460312 2204762880 1505596 1403538688 971423744 235529 2211457280 23146762 1611295 2540286 790786 3836164 690948 524088 143240 84518 29087
CARYOPHYLLENE OXIDE 18123 4142997 635950 18566596 3925033 157126 1308979 18123 39143996 4108066 3337522 5805132 1016276 1527815 2602726 13247881 378408 18123 9252.5
N-CYCLOHEXYL-4-PHENYL-BUTYRAMIDE 187592 4630020 2008687 2300773 679720 7569539 2233566 567284 2356446 1168413 28507674 11268981 291536 1370847 303846 3361406 152194 301106 110863
(4E)-11,11-DIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDEC-4-ENE-4-CARBOXYLIC ACID 240576 240576 1110352 38178736 240576 26061152 14616808 960356 7424132 2480279 2597381 24827722 3791380 3855784 1198752 7338398 1165456 431993 502264
ACETIC ACID [(4S,5S,5AS,9AS)-4-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-3H-BENZ[E]ISOBENZOFURAN-5-YL] ESTER 2878294 721142 1894214 61384520 2429753 7368164 2719724 1921455 1964099 2231171 2044279 4427250 479959 653854 1310415 85019 220806 147395 66577
(2S)-1-HYDROXY-3-(TETRADECANOYLOXY)PROPAN-2-YL HEXADECANOATE 56542064 2277694 58780 9422686 20624442 21687090 14317254 4991801 3625209 2139989 15907098 39085164 24598172 18989028 2134037 23960240 286851 31576 101428
CHOLESTENONE 745763392 3955235 3801486592 51219452 1632515 3909873664 2585406 2783012608 3975554 2677335552 6698936 3734689280 498373 931811 1045172 879593600 192995 252365 54577
(-)-PULEGONE 13976744 19462304 2039464 2724757 2454595 2185817 1535181 686298 4179818 1140185 1164232 632974 952057 1110622 1925790 1461409 700980 632974 775721
(E)-5-(2,3-DIMETHYL-3-TRICYCLO[2.2.1.02,6]HEPTANYL)-2-METHYL-PENT-2-ENOIC ACID 6977500 497567 3360291 30713166 23749834 2189010 28007332 1132126 59613220 3993734 4034812 59776276 80572976 1861013 2602372 470958 215196 122433 341418
1-(9Z-PENTADECENOYL)-2-(9Z-OCTADECENOYL)-SN-GLYCEROL 118726536 23242008 19918474 34145656 33046500 49118140 18854196 10241172 18843090 38918800 25640578 51225256 17068936 7758998 11594431 9172063 1926 9201.8 7222
10-UNDECYNOIC ACID 578823 716243 14040074 147084032 1713499 97520776 105006808 976125 282767392 717058 1838094 351527 1587443 4713879 2500742 5465587 278285 270090 424821
2-[(1R,4S,5R,7R,8S,10S)-4-HYDROXY-5,10-DIMETHYL-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-7-YL]ACRYLIC ACID 5596201 1314236 2607749 52791768 2444876 2129306 2614335 5843077 21294798 4534774 1612482 2686346 1983315 833990 7521573 294422 58758 31600 9252.5
[3-(AMINOMETHYL)-5-METHYL-CYCLOHEXYL]METHANOL 3334064 2234186 13926341 85077800 1925771 90515904 60464552 319834 72802552 4641593 3511085 2840361 2507483 8005391 934595 416577 1324040 848382 242558
(3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-19-HYDROXY-5,7,9,11-TETRAMETHYL-13-VINYL-2-OXA-18-AZAHEXACYCLO[19.2.2.13,10.116,19.04,9.014,27]HEPTACOSA-1(24),11,21(25),22-TETRAENE-15,17-QUINONE 6993896 602012 1391738 1035978 246568448 319835616 105283 14511 3964527 3534072 9157212 14511 3455281 469149 968228 14511 14511 9201.8 9252.5
(2E,4E,7R)-11-[(2R,3R)-3-(HYDROXYMETHYL)-4-OXOOXETAN-2-YL]-3,5,7-TRIMETHYLUNDECA-2,4-DIENOIC ACID 502907 714818 308471 6408064 2823557 1304698 1683865 1082056 1790067 1343730 4698469 1122165 459396 1306490 5257624 471757 11814.4 38182 28136
LUPEOL ACETATE 88361968 11013802 63577944 43428916 42690272 208226304 78473472 35403156 45590176 23497542 369129728 75463488 33442198 15653282 33158410 28194960 17646 12045 9252.5
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL 3430431 9771694 1390176 3110797 7863595 8807721 10477101 2504569 3180232 1607628 10324995 10650727 20069022 12047450 3802558 1862011 560741 422488 119000
(2E,4E,6S)-8-HYDROXY-4-METHYL-6-METHYLOL-OCTA-2,4-DIENOIC ACID [(2R)-6-KETO-2-[(E,1S,3R)-1,3,5-TRIMETHYLHEPT-5-ENYL]-2,3-DIHYDROPYRAN-3-YL] ESTER 6836181 2701758 494425 1781611 11090321 2016240 6526399 1738746 8722190 5379005 20081786 1003482 3412283 1520347 7775439 1354016 831341 162108 1256998
4-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZALDEHYDE 41167040 60520960 11536579 107813872 223498880 106817200 13475112 43257952 27162094 95599576 27404342 115055424 30013240 161170768 482713024 78665608 147234 259154 477012
3-AMINO-N-(3-AMINOPHENYL)BENZAMIDE 8354020 12576583 495931 3751105 1028546 1465554 1324233 104803744 2178250 2543066 3191899 6918724 2816409 11836240 171547328 5027924 2595303 1393609 792371
3-(1-HYDROXY-4-METHYL-PENTYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE 2087908 888909 492242 8380247 4720646 7088071 2004413 2019043 2966052 8499705 575381 1199502 261051 422731 1658726 1332739 328510 132792 663381
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID 436024576 425247872 83924104 939251776 4389496832 637867520 505980128 370216704 2337914880 1152199936 210062096 1909605504 4611722752 1246863360 4606038528 759227840 2395286 165527 652134
METHYL-[(7R,8S)-2-OXA-6-AZATRICYCLO[4.2.1.03,7]NONAN-8-YL]AMINE 18406510 19728316 18636652 32990274 10517006 5887968 410878016 161054144 491072320 53767972 11073610 16804116 4117719 4649025 10477777 7075416 2511920 484968 334986
6Z,9Z,12Z,15Z,18Z-HENEICOSAPENTAENOIC ACID 93011 395363 9278196 99567936 1529027 155394272 112765744 483813 244238736 1992835 2210649 794003 202665 570256 503060 220904 182460 206234 20766
(2R)-2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID 3715547 13258726 6210035 9603611 978268 1969383 1450411 10083319 797944 4663494 43010024 1992857 4168440 4475591 958090 3456276 1124990 262600 143600
(24E)-STIGMASTA-5,24(28)-DIEN-3BETA-OL 63866172 10477462 29168484 31780526 83568288 6967546 80029168 5425029 129450520 59765712 191082512 153885168 16385213 29322954 67667880 48589852 18142 13106 9252.5
SPIRO[3.3]HEPTANE-2,2-DICARBOXYLIC ACID 4868108 1108577 1757331 12766261 686814 4026288 6446867 18520472 13310863 8656653 2340147 5235683 2482576 1741665 699959 2385995 133881 760983 165937
10-KETO-10-METHOXY-CAPRIC ACID 2704931 1086763 2733893 2641459 668391 45580628 328350 1110658 1637881 886344 1654039 1563488 1367218 33264886 1360090 1819236 97602 27241 318283
4-METHYLPIPERIDINE-2,6-QUINONE 877913 760417 3343785 4523741 760417 7443459 90940392 3229516 760417 103918704 5816329 8010290 180168192 760417 760417 760417 11814.4 9201.8 1669876
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 4028899 45925620 7601425 101263712 36126100 5535046 41109716 19748336 13990888 1012883 14486943 21996438 47938872 1143002368 4895832 44573716 482382 684330 1644726
EICOSAPENTENOYL-EA 415293216 597219520 3141130752 704192064 1157297920 1039905408 265746544 150260160 484772320 56673872 561306304 82322200 1723382144 137950576 309045792 11932616 56535 73619 161218
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]-6-[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL]-4H-CHROMEN-4-ONE 43348812 10058763 8694573 78049 27128718 2826978 20054408 335799 8440986 6732479 63180520 4577309 3018749 4053125 24448276 1345020 12709 9201.8 9252.5
PC O-34:1 20779478 247982976 1071475 409051 18459482 2688678 2419516 2394234 18765218 8893231 48115624 11284591 56502464 28756154 268030 9358903 7997 9201.8 9061
[2-(5-KETOPHENOTHIAZIN-10-YL)-1-METHYL-ETHYL]-DIMETHYL-AMINE 1483240 1647619 136302 450933 1508189 753646 10408 10408 10408 15019544 10408 10408 1849661 10408 164182752 244307616 20782 11965 10408
3-METHYL-5-PHENYL-PENTAN-1-OL 17393828 68788040 4753641 6245782 37492564 7313301 8190190 14116099 695825984 6998069 9932285 65858056 1427686272 91005472 6475098 119509880 745397 828553 105196
2-(2-METHOXYPHENYL)-2-(METHYLAMINO)CYCLOHEXANONE 2410995 2329154 180816 663991 2134877 4321282 1557865 3372889 6331001 5143132 3786074 536395 14256011 4615095 4700044 1037828 11814.4 10594 15086
PRISTANIC ACID 16336994 11801810 132693056 433316576 2039018 330794912 275124704 1209314 480421952 22794296 830979 817158 345923 602996 6473945 291511 32364 17356 10783
3-(1-HYDROXYHEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE 1063940 2825707 288859 2735830 391390 3073686 1688641 17035410 1557807 5347783 2542948 1644060 668361 1286188 1285148 2029154 548427 268054 226925
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL ICOSANOATE 44117356 107278016 114486184 282152352 19510062 16678372 70679840 88973272 73973360 72976928 18785524 5380885 64070548 30907502 326101184 17421452 15790 4316 16904
BUCHARAINE 9225683 66484 1051426 64014560 34546668 52241228 121739080 543326528 1234665 1034299 1288102 982671 2603639 2759929 3436161 16894258 249860 262484 82110
(5R)-5-(4-METHOXY-3-PROPOXYPHENYL)-5-METHYL-1,3-OXAZOLIDIN-2-ONE 28874012 2259076 5174625 59635800 46599608 35199272 24762760 95568384 46496364 35095544 16202528 41093928 2143952 1214970 2644884 3201839 368947 289086 250373
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL 823676 543982 541465 8331113 1147632 55156300 663201 125090688 1220466 4852076 3110252 58707084 721099 12530699 1183085 12888852 285090 149687 361258
SINAPIC ACID 4255946 2302797 723113 614549248 6200626 11312626 37601744 4127974 4943724 3514245 2766970 4700442 426833 3094616 18625594 427618 34196 35016 52396
LOVASTATIN 2620821 16209673 165827 4258591 33841008 4006807 2692696 6039477 10372752 14817624 102920112 8434999 232700432 46717160 20905148 3436561 61835 9201.8 43927
(Z)-3-[(1S,2S)-2-PHENYLCYCLOPROPYL]ACRYLIC ACID ETHYL ESTER 1199282 104539 3336068 1376738 1708253 1267052 1737413 1211290 3894216 26037146 2243175 584303 236831 386006 3257658 200648 11814.4 91271 50367
(2E)-3-(4-HYDROXYPHENYL)-N-(4-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}BUTYL)-N-(3-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}PROPYL)PROP-2-ENAMIDE 1169870464 1265500160 1960732 35421264 11153484 3830877 17536514 2702389 14375346 1517313 19233760 4343607 1959653 1977667 246650880 47947868 384995 6576 10361
(3BETA)-3,23-DIHYDROXYOLEAN-12-EN-28-OIC ACID 29394850 10089707 15401093 6273581 27391322 23089792 35850288 24575478 18798926 10086215 42158376 35044968 11086268 612906 26099904 13705830 11814.4 9201.8 20449
(2S)-1-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 436112000 78401560 114481600 12712753152 442135680 561960064 715783680 191654576 964493568 109180936 155269920 152733248 94383408 117325272 585241536 668414720 11814.4 12033 17585
5-[2-(3-FURYL)ETHYL]-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID 1532721 444936 1225156 5870186 1533304 708226 2552018 5090366 1516216 10851656 7041939 500887 231413 941229 905964 3485270 261903 9201.8 42893
(5Z)-5-HEX-2-YNYLIDENEFURAN-2-ONE 283867 1437663 1246337 1881983 71936 713035 71936 372870 590336 71936 71936 523017 743423 185700 71936 71936 113706 246712 148338
GAMMA-UNDECALACTONE 231356 1338015 21582348 154449488 417391 165175696 142246800 994418 332560896 3131245 1590306 804803 2554065 524560 1069901 697242 201782 288765 130182
1,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE 492179072 116904408 503161600 1203856256 312699904 1031934592 237448304 50341996 101815984 38083760 77064608 54049072 92655928 65731752 70302320 212947024 21723 16400 21998
(2-COUMARAN-5-YL-1-METHYL-ETHYL)-METHYL-AMINE 3592822 3058179 34774012 537895 3347534 1320707 12291222 4049110 9739567 11294936 1963814 5435510 696311 20102650 10794186 1249423 25621582 43194384 44725484
2-(3-KETO-1,4-BENZOXAZIN-4-YL)ACETIC ACID 1232239 13723067 1036444 11491108 237473616 103330024 208622864 914589632 36383296 6989596 102911032 197326800 15015347 64867540 76580520 8533899 50974 23895 9252.5
[(1R,2R)-3-OXO-2-PENTYLCYCLOPENTYL]ACETIC ACID 6414752 1021480 48319560 215047296 1880993 103519912 109173128 1574358 263483984 8510438 3964832 3354744 13504788 12889355 6852533 14956460 218210 62717 109795
(E)-3-(1-HYDROXY-4-KETO-6-METHOXY-CYCLOHEX-2-EN-1-YL)ACRYLIC ACID METHYL ESTER 5027024 3450878 6886685 3537090 706288 2677274 3541344 13493570 2753192 4340345 1292440 469515 652824 3578039 603065 1570927 81617 17982 58654
[7,7,12,16-TETRAMETHYL-15-(6-METHYLHEPT-5-EN-2-YL)-6-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL] ETHANOATE 79985656 2827111 2200101 594002 1765615 440408 43431820 6994827 7661481 8130788 95712896 1347764 2125251 2667299 643795 5381845 18009 22871 9252.5
SCIADONIC ACID 3200586 723430 2001906 4408533 4840435 14291759 1327725 12508945 3070557 1058670 4526678 15824959 787827 556427 2116168 6461621 26199 223086 154316
(E)-UNDEC-2-ENEDIOIC ACID 1450583 9364116 1627035 932832 11394216 4193176 6947823 607559 1158159 1074531 3520690 6937402 2204203 1058369 11631387 3405661 63918 67298 164543
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACID 1663377920 1684354048 771232 3160238 3583662 1375367 859471 1154651 3677189 4953232 213614288 9586298880 616435 643965 727795 2571455 299067 208977 9252.5
HEXADEC-15-YNOIC ACID 870886 62583 1041802 8920278 2234251 6360739 591759 7809032 47168548 52923252 7386560 62583 8149856 4647550 5823376 37885400 613524 170437 62583
(4E,6E)-3-(3-KETO-3-METHOXY-PROPYL)-2-METHYLOL-DECA-4,6-DIENOIC ACID 721223 279843 1275970 54248760 9577842 21078368 1383683 6674005 1414762 13709492 1979452 6114337 4950121 433768 819124 2017843 11814.4 75702 413132
2-[5-[(3Z,6Z)-2,12-DIHYDROXYDODECA-3,6-DIENYL]TETRAHYDROFURAN-2-YL]ACETIC ACID 6573372 3419492 258813 201001152 19001342 19175594 31554310 84855480 3763181 15137990 54853816 30807198 7075269 2137889 49141296 11131835 194857 108207 36711
6-BUTYLOXAN-2-ONE 41225 41225 41225 29557206 41225 856388 106527 2419220 41225 41225 41225 2193062 41225 792909 41225 41225 272216 9201.8 41225
6-KETOESTRIOL 2004607 235276 140449 3503980 430164 26565814 4251 9614345 5468993 4871688 1586623 3533070 520527 206773 863230 5993787 52756 4251 9252.5
L-PHENYLALANYL-L-METHIONINE 375210176 319315968 89721776 701058176 1214969472 149602224 28657144 204429680 124507256 487431936 174003120 919055296 217302336 897289024 1378218368 397215200 15501 15418 9252.5
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID 230195360 578663808 52165600 951566 275433792 227267088 50788692 14269365 199630512 14650915 110674784 116216200 76675464 120516840 95576480 25691706 12200 5030 12712
24-DAMMARENE-3BETA,12BETA-20S-TRIOL 1833237 3946276 2046837 693721 3339755 25878370 22495782 1654191 9500060 2665225 8963913 76980104 358471 425581 7833456 1224483 18054 20099 225149
ANDROSTENEDIOL 230231 180567 6219900 154437280 701881 120326440 64938420 158839 181182192 3905346 188211 18034 1692980 412329 18034 82788 18034 51071 30399
4-METHYL-1-PHENYL-PENTAN-3-ONE 544500 47942 3724796 126371944 723729 98502528 77807400 47942 155572560 2798414 693299 449732 221196 132339 47942 47942 47942 97805 156306
4-ACETAMIDOBENZOIC ACID 5121488 3892512 124820640 543107584 9369660 3743216 8076455 11177468 9388285 8202081 2940427 44208820 2141375 1630845 4022640 829044 134094 265499 74580
5-[(3S,5R,10S,13R,14S,17R)-3,14-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]PYRAN-2-ONE 10752833 15742044 82592 9413789 2213188 2072251 2149598 7044902 60181636 18258222 9197718 17547434 1603420 2011654 173531920 1778414 134621 84527 139058
2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ETHANOL 13183841 5786462 1128634 36443500 8954877 1455507 22189266 20392574 31991890 7247866 5410754 7112854 1693265 2292240 9811135 7693782 244817 276714 9252.5
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER 1974040 214821 321335 40798692 1470221 12433831 1183672 1217566 4734845 11606197 332187 13982121 863734 4814950 3312905 7700571 507214 691193 753299
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL 12840312 1628441 252373280 1999642752 2739775 7302363 6961308 1698139 3264992 220797200 9697588 16064024 1449634 331748 925064 473592 256151 208229 39506
N-[2-(5-HYDROXY-1H-INDOL-3-YL)ETHYL]-5Z,8Z,11Z,14Z-EICOSATETRAENAMIDE 724566 3642146 851441 4466999 563360 7196051 20025550 34106804 12370485 57667428 1895277 3137986 616089 1152503 1490444 3003213 2378393 246443 132192
2-[(4-CHLOROBENZOYL)AMINO]-3-(1H-INDOL-3-YL)PROPIONIC ACID 6055022 5218434 4957670 22778334 4054724 3304751 11596051 2824116 12214443 46046004 20326942 3756191 27132334 5688072 4991649 12479927 11814.4 9201.8 9252.5
1-[1,6-DIMETHYL-4-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-EN-1-YL]ETHANONE 2584671 1874808 1082273 16260361 2626201 179869536 1895957 7630821 707421 2369267 3055317 28668710 409643 7461651 463001 3012477 75888 229308 395372
KYNURAMINE 1560369 7348628 237736 52368564 3794826 8947789 4287487 4071230 1414139 844126 2970551 14692492 690404 939735 1942414 4088628 777453 9201.8 2580819
4-BUTOXYCARBONYLBENZOIC ACID 362075 362075 1364125 1532549 478761 2167502 362075 518119 362075 2689930 3946771 2447531 362075 1477037 1946045 1541195 6345884 4184433 2491177
3-(3-CARBOXYPROPANOYLAMINO)-4-METHYL-BENZOIC ACID 11536758 3799297 2041328 1828810 207079 800241 9981188 12994814 4589261 1949577 5986466 5072518 3971326 2100997 231081 3948257 20636 14545 9252.5
N-[2-(5,6-DIMETHYL-1H-BENZIMIDAZOL-2-YL)ETHYL]-4-(1,2,4-TRIAZOL-4-YL)BENZAMIDE 2456188 1795582 1692267 22508 3156795 18828054 7222269 2808362 9125754 11525565 4027427 495985 21695370 5892473 476119 6337559 81224 45365 22508
OLIGOMYCIN B 386300 658835 756404 99545 582698 3292992 177516 169236 99545 173456 99545 99545 661991 11338791 99545 10116683 1328345 621356 2080502
4-HYDROXY CAPRIC ACID 7444377 1303705 108604304 110172480 9300074 1396054400 7704338 55892992 61211568 12608410 74807392 169602640 131659952 132821672 46333684 22943196 181446 302656 222929
BENZOIC ACID [(3R,4R)-4-HYDROXY-8-KETO-6-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-7-OXATRICYCLO[4.3.0.03,9]NONAN-9-YL]METHYL ESTER 1345849 2209631 31282304 249181776 2387376 1512627 3247978 3982714 6263934 7886197 2295409 6565246 2973843 854103 7297975 86343 242670 273230 393274
(1S,2S,5S,8R,9S)-9-ISOPROPYL-2-METHYL-6-METHYLENE-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-8-OL 1181218 987637 3406231 82413896 1283904 63649768 54225628 535424 80824400 2697393 1544332 1800134 891016 2305744 2683187 405100 118947 258883 911866
2-[(1S,2S,4AR,8AS)-1-HYDROXY-4A-METHYL-8-METHYLENE-DECALIN-2-YL]ACRYLIC ACID 68993 968330 814137 9227587 2586165 7405697 7340721 68993 17267472 102091 2920646 68993 380394 677042 787615 68993 256805 249785 163078
4-ACETOXY-8-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTEN-1-YL]CAPRYLIC ACID 17662872 12366902 1378449 25382720 3935505 8066624 4827709 45549576 4243759 3076327 188341488 49095972 2189548 2648264 20504884 12092090 11814.4 88896 9252.5
2-AMINO-3-CYCLOHEXYL-PROPAN-1-OL 5589137 2755805 33649088 80874712 4168083 47923488 48517340 67067 113830920 7847930 4507262 7227669 16772349 16426972 8768447 18534920 1279287 203222 631779
5-(6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL)-2-METHYL-VALERIC ACID 6804027 4327728 293190 14827 11754144 8017318 5534010 576872 5752602 14827 25789170 7489029 2706022 30154704 7716429 4010355 11814.4 9201.8 9252.5
1-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE 55271292 21485048 7291513 1383786 6989765 6372004 27293030 1187571 41275732 31623 25556978 1329091 18429338 825128 20525110 329602 251922 85527 785005
1-[2-(1H-IMIDAZOL-5-YL)ETHYL]-3-PHENETHYL-THIOUREA 3128249 3111090 65370180 26304816 473369408 84299424 1640291328 169278848 12290700 18465364 3583996 25147304 722217920 9281168 558517504 6188573 109367 75506 106710
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-1-OXIDOPYRIDIN-1-IUM-2-YL)METHYLSULFINYL]-1H-BENZIMIDAZOLE 72171960 57244268 1090521 4922921 2736847 921603 419481 8319598 2379070 59501420 1115960 1194636 1258390 173600 3365802 4335535 4162445 2030138 59891
(2R)-3-HYDROXYPROPANE-1,2-DIYL (9Z,12Z,15Z,9'Z,12'Z,15'Z)BIS-OCTADECA-9,12,15-TRIENOATE 153112560 6375041 109986456 18168457216 33433924 203742544 2086511744 20485764 4761711616 87613640 25340694 17199608 6489110 8622165 126940064 44492616 20772 9201.8 1947
4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL 4760613 1480253 8149752 58325524 1463440 28561446 33212406 824405 78167664 2536761 1667413 3996299 7988010 8216349 4426036 7565893 290123 127677 258911
CER 18:2;2O/18:2 5302782 13825779 1901354 3409443 5688903 26600188 70665376 169646 2375703 1908549 351272320 22603996 237226080 15408572 13871743 6659953 11814.4 9201.8 9252.5
LOPERAMIDE 365536480 111823288 184477 3296270 15213952 236742960 8479 8481185 8479 870581 8479 8479 112271 102174328 549080448 8479 11814.4 8479 9252.5
2,6-DI-TERT-BUTYLCYCLOHEXA-2,5-DIENE-1,4-DIONE 5505725 2972574 463552 17458816 2833092 4431723 9510391 6049909 11337926 7361633 27250726 30172652 1040960 1617679 12622795 4208781 1006955 754311 466166
7,18-DIHYDROXYKAURENOLIDE 2651402 2557997 642098 3964673 1803911 17168028 1218714 6911806 3709562 5692943 3272070 5161914 6378182 3088273 1106355 44620048 17510 12625 9252.5
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL 9026451 4998321 2200154 4358175 121342 1347039 8634815 17635232 2915462 16076529 7218004 1449369 1110052 1613277 25101196 968238 108476 141756 96086
2-[(1S,2R,6S,7R)-3,5-DIKETO-4-AZATRICYCLO[5.2.1.02,6]DECAN-4-YL]PROPIONIC ACID 2638773 30614590 958468 69649480 4831185 65414704 4383881 19582408 16961850 45555148 2897647 241585168 1292979 9481476 3324739 44673344 492997 60967 191403
L-PHENYLALANYL-L-LEUCINE 28050790 16290498 4502193 16014080 22920700 59090252 30945592 19038274 3181072 156882976 49673264 34651940 105876992 287203584 34019864 41639432 2223174 589919 153704
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 16589326 47838440 52552 9268832 13751675 1145668 761104 190341 15339047 7777107 184478944 29829248 14863618 1937368 4250359 7800932 13180 16855 9252.5
4-AMINO-2-ISOPROPYL-5-METHYL-PHENOL 2083675 2548833 1241008 4540096 18969774 40465812 1676361 4552701 70300240 6547268 1812003 18587156 1663774 140779600 2271797 8088943 675944 2707249 872497
(2-METHYLOLNORBORNAN-2-YL)METHANOL 1917030 2802969 52046452 554194368 1484677 429957536 333020224 902407 610286528 14332582 1541943 3054414 114224 1456599 1484674 705428 232161 156495 226168
PIPERINIC ACID 12992 12992 1386364 3021923 69445 12992 123904 1255463 5299242 205474576 3658932 7765008 58581 2063411 746372 15891215 11814.4 13800 12992
5ALPHA-TETRAHYDROCORTICOSTERONE 751333 47293 7607003 15723794 611873 135290496 106672024 47293 144303456 1660682 1187999 862407 178097 57081 337557 47293 47293 55544 9252.5
BENZOIC ACID [2-OXO-2-(2,4,6-TRIHYDROXYPHENYL)ETHYL] ESTER 3218631 1505356 222141 2722474 25725 2582354 6168282 13795210 4480593 25725 25725 25725 25725 25725 25725 49388 282605 149505 25725
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 19451770 87322568 2189124 155083 42189240 4555467 19289212 839220 34212948 3143461 446057984 51130188 39207564 28001930 20168128 1955834 7596 10864 12417
2,5,7-TRIMETHYL-4-QUINOLONE 135387 70798 4719325 600798 69269 500743 1097351 358420 3753142 214591312 79955 302347 121863 69269 2659426 1105703 11814.4 9201.8 9252.5
5-METHOXY-2-METHYLOL-PYRAN-4-ONE 10068769 7351904 3006224 4531739 2267595 11480137 33797108 26296000 144631840 14079855 10087392 11294029 2078471 672820 7819889 3814149 1229105 905200 61039
6-HYDROXY-6-(3-HYDROXY-2,3-DIMETHYL-CYCLOPENTYL)-2-METHYL-ENANTHIC ACID 396305 365752 477070 68988912 1120428 49181896 1253642 27757936 3043266 3363912 447226 3332987 1138034 2206109 856841 3933379 885048 295719 226287
4-AMINOHEXANOIC ACID 29703552 12138971 426953 7069732 19757146 2709231 829403 199469 1921991 909158 1966047 3957515 582305 1341193 1106097 14140900 571403 834084 3378894
3-HYDROXY-2-OCTYL-GLUTARIC ACID 1589903 1539321 2278629 49689520 5178211 29216360 28975286 1087642 54421464 10225401 3494322 4932806 5362122 4200055 6682709 3760640 31600050 11884983 25641268
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID 73477328 47555112 7533760 495981 12493299 358037984 28227820 4604230 38815636 31612294 46649596 223418176 52823372 42424404 34622680 27483982 11814.4 1384 9242
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 255097168 1916489984 9385828 16451132 204835936 68632216 27933794 23896346 227646176 66085496 4186974720 57266960 125021472 205851328 23107442 55273148 18582 9201.8 16979
(3AR,5S,5AS,8R,8AS,9AR)-8-HYDROXY-5,8A-DIMETHYL-1-METHYLENE-3A,4,5,5A,6,8,9,9A-OCTAHYDROAZULENO[6,5-B]FURAN-2,7-QUINONE 820405 978120 4769765 2383004 1631309 14896527 1603647 4592464 3931991 1331728 243377 3374290 263005 838939 993903 1710122 171519 382776 92014
(3E,6E,8E,12E)-11-HYDROXY-4,8,10,12-TETRAMETHYL-TETRADECA-3,6,8,12-TETRAENOIC ACID 65298 65298 65298 86699536 65298 54161480 65298 78468584 111406 65298 65298 65298 65298 65298 65298 65298 332373 65298 138197
(E)-N-[2-[3-(DIMETHYLAMINO)PROPYLTHIO]PHENYL]-3-PHENYL-ACRYLAMIDE 50348192 50326004 6008851 69104168 201213280 80153224 129648024 29748180 132194064 63857636 32151782 105756920 340766336 154302976 293482144 67819816 116855 23674 16781
N-(4-CHLOROPHENYL)PYRROLIDINE-1-CARBOXAMIDE 190100624 13237860 1100142 23811340 16359461 9520477 1280891 12104609 3788951 11225052 2449628 55976972 4441088 50602168 3731124 12385059 1966486 593659 552103
6-PHENYLTHIOMORPHOLIN-3-ONE 1917664768 1909099648 288401 2565500672 7593420800 3028045312 4767609344 1148879616 5049145856 2506862080 1235780224 3795139840 12199601152 5574482944 10617478144 2490075904 1815303 376287 312219
4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDE 3105894 1496720 644784 6326588 3943946 16146793 6231900 12816996 4289642 8080517 1696085 11803048 1509792 2273297 9961115 15934049 97091 606186 209600
(2-AMINOETHOXY)[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID 109891784 34666260 7226736 146519 23570734 84418352 24662354 5345561 29209924 4030394 9168829 33999596 38519880 4786969 40001960 18943774 8401 4287 1968
METHYL 9Z-TETRADECENOATE 4689386 1607453 3432131 3131555 768326 66396348 487785 2636271 1868226 662925 1746766 1888526 1714630 56728640 1269715 2716300 688023 947338 581289
10,11-DIHYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID 3270469 89696 33552894 10617963 2985412 3415367 1565428 2485389 1407268 1083431 4580389 4063208 1289152 671395 4201354 496435 11814.4 6399 9252.5
(3BETA,12BETA)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE 96225952 15162339 37723440 18534700 32318508 52854440 53005088 30359322 42411084 20568598 226430480 57864464 36667916 14233126 59608876 15392733 18402 13299 15434
(2R)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE 365544640 644682752 94157792 509757696 164272288 269122784 316422496 80885040 63527876 70024912 323682720 239303440 130497240 53681680 46327648 100524104 10015 11128 13232
(Z)-2-METHYLBUT-2-ENOIC ACID [(4R,6R)-6-ISOVALERYLOXY-11-KETO-3,3,7,9-TETRAMETHYL-4-TRICYCLO[5.4.0.02,8]UNDEC-9-ENYL] ESTER 12148825 3068455 552720 7396385 232537 247566208 14375917 24096280 28914142 4453876 8124168 25856492 224294000 1783790 2999203 430822656 180778 170004 46102
3-[(1E,3E)-HEPTA-1,3-DIENYL]GLUTARIC ACID 678082 156888 17272966 1691613 4034228 2793062 9646763 9414289 27518852 122014208 16665527 34568996 5035584 10165557 18004662 4301308 281328 252700 360215
PREGNANETRIOL 4904145 2197660 2036426496 19447496704 47509336 10279208960 14987395072 17197626 30143565824 573891200 8925449 7585227 4949214 5212914 3313511 2813233 3568249 1112265 9252.5
2-PHENYLACETIC ACID [(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-DIACETOXY-2'-KETO-3',6',6',14'-TETRAMETHYL-SPIRO[OXIRANE-2,10'-TRICYCLO[10.3.0.05,7]PENTADEC-3-ENE]-13'-YL] ESTER 1532721 444936 1225156 5870186 1533304 708226 2552018 5099480 1516216 10851656 7041939 500887 231413 941229 905964 3485270 261903 9201.8 42893
3-HYDROXY-2,3-DIHYDRO-1H-PYRROLO[2,1-B]QUINAZOLIN-9-ONE 9106765 4480046 1207008 3541837 14200264 5897136 11946862 71985504 4598829 2882091 20338244 359368 4933830 8940370 9130854 3699836 475644 249680 196938
(2E)-4-OXONON-2-ENAL 5301764 3105376 24961952 131952256 5805535 55478672 49947592 2644356 135565616 6808038 5115752 5399508 17808558 15471669 8361406 19581168 158715 272159 431674
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE 2746471 1971034 2229022 28011790 3182328 7693179 2315211 6245305 2482681 3100649 2494775 4430507 1862031 925776 14609390 4915204 305154 753520 186242
ETHYL N-ACETYL-L-TYROSINATE 120376008 143741104 31010586 313051968 649462336 297748288 29791050 109699528 79903760 283622112 79631552 336435712 88186408 462767040 1387558784 217068400 1144343 3226536 1002734
(1Z,5E,9E)-5,8,8-TRIMETHYLCYCLOUNDECA-1,5,9-TRIENE-1-CARBOXYLIC ACID 1383902 834561 294142 2308876 769699 1313681 354488 35205956 1237883 1438666 1935641 5036574 207579 115026 294556 481479 500053 635646 115026
3,4-DIMETHOXYPHENOL 92712144 27595952 3750859 37468016 648723328 31539994 20540006 3410647 30213368 237176 15779287 1005586 1644419 469811 1619353 481743 810930 4079854 1565923
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE 127648408 161601264 35853900 332720416 715234688 326908032 31234562 125144816 87256552 337233472 86116368 380392544 95114656 519850944 1519466880 242693376 95382 249599 92073
(6E,10Z,14E)-2-KETO-6,14-DIMETHYL-3-METHYLENE-3A,4,5,8,9,12,13,15A-OCTAHYDROCYCLOTETRADECA[B]FURAN-10-CARBOXYLIC ACID 3757442 1652697 156660 3692142 2831805 6360175 1978102 15420847 3562337 2895215 778880 2371222 312006 454339 254367 969842 11814.4 9201.8 9252.5
2,4,6-TRITERT-BUTYLBENZOIC ACID METHYL ESTER 339854 412895 1724071 181767712 6493486 18094882 339854 9829824 1264384 26233842 1267581 17642534 11649893 10199602 726400 5744754 538317 705473 598710
8-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]-7-HYDROXY-2-(4-HYDROXYPHENYL)-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CHROMONE 5261078 52865 32384874 14049 4969590 97261 1463424 14049 200675 246457 4905424 14049 720630 445981 10019584 760193 11814.4 9201.8 14049
(2S,3R)-4-METHYLENE-5-OXO-2-PROPYL-3-OXOLANECARBOXYLIC ACID 14903888 2536697 2553012 8186463 2212466 7527022 33900144 1942655 106256760 596999 49884692 12167016 435800 1374367 32396262 2264527 123388 899274 334799
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 61835524 287298912 6283848 892080 71318832 7582541 33884332 2284000 51898312 9678623 255484512 66475336 81196864 48342288 17914746 7333378 19134 16616 14284
[2-[(E)-BUT-2-ENOYL]OXY-3-CETYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE 5553049 32992000 727397 1266899 11392999 5016551 2716940 985190 5403254 1120891 10061912 2649548 19791804 22067834 8049513 760298 11814.4 10974 18365
(2E)-DODEC-2-ENAL 55145848 20148142 6415287 46516008 11646346 39168460 3389363 10938119 35555796 6237842 14851010 21727328 45362276 9865086 9828338 624971 560057 210118 416291
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL 65678 161037 2999844 105909896 197044 57166528 36316980 65678 92752120 2140137 567549 1184573 904895 2250924 98475 1793039 453499 162870 248562
1-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE 9380206 24833988 809351 4961767 8157121 14057554 7112154 5036812 5167992 2732423 9166447 11456039 19422686 10473142 7257829 4016407 11814.4 9201.8 9252.5
(6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-METHOXY-6,6,9-TRIMETHYL-6A,7,10,10A-TETRAHYDROBENZO[C]CHROMENE 1804460 1687482 2385205 3144492 14703372 3792910 7087367 19964330 9619895 1414613 731184 7476347 6681706 510422 7409840 1321720 11814.4 9201.8 9252.5
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE 3213290240 816108992 1240749056 3922512896 2656524544 8629686272 1892027520 595666496 1162578560 264398192 1690081152 1603739264 650377856 516286208 1920880000 1399064448 705075 18926 16883
2-[(2-HYDROXY-3-METHYL-BUTANOYL)AMINO]-4-METHYL-VALERIC ACID 1364429 44853156 1987498 1039178 1400330 7506228 2225529 32164236 3196362 1411765 4348443 4222729 3288579 839362 3059227 5702948 269261 165790 69930
(2S,3S,4S,5R,6S)-6-[2-[1-[[[(1R)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID 512809 2576702 57655 46609 694490176 1362664448 819869 33716 434559 22871 8241 8241 1325167 17135 99224 26518 8241 9179 10659
2-(2-METHYLIMIDAZOL-1-YL)PROPAN-1-OL 17887684 3071306 1060970 4650649 15659723 5455639 17917062 36391980 16707348 5816119 33328758 1577219 1810952 115475 15280700 16405971 121187 132901 136348
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID 278308 738973 1723750 181548304 6493486 18090336 3889299 9829824 12476284 26183256 3939048 8911953 11678215 10187402 1736635 5744754 278308 705473 598710
(2E)-4-HYDROPEROXYNON-2-ENAL 3445310 792167 17950700 56894776 1341537 60225068 98721248 1381170 126757096 2461306 1325209 1401877 634845 2440014 5650968 707812 292769 52558 845856
[(3AR,5R,5AS,6S,8R,8AS,9S,9AS)-8,9-DIHYDROXY-5,8A-DIMETHYL-1-METHYLENE-2-OXO-4,5,5A,6,7,8,9,9A-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-6-YL] ACETATE 145708288 4234245 38689620 8008580 45867664 3413029 82293856 4940098 814742464 9810714 38329928 7019990 36965712 11356382 397691264 1018738 11814.4 54227 57590
(3-METHOXYPHENYL)-(4-PIPERIDYL)AMINE 55497312 82516536 418709 1215200 3443367 276864 3014100 3292919 1983089 6094322 1652103 2164525 123299464 62277052 579300 321272224 22093 121966 9252.5
GLUCOSAN 1744913 2443977 329948 1765153 1272798 2791247 1811857 1364065 1420602 565217 1295457 4739480 820232 1266256 58283572 7184853 1252785 884471 232155
EVODIAMINE 1255854 72602 7930086 780433 5598430 11041328 36403 178493 3569827 49154676 1462019 36403 379254 36403 305242 4152890 644549 38340 36403
PINOLIDOXIN 19261120 6814353 834250 16138404 2008630 5214170 75123592 5545682 15490046 33097768 7511600 44244184 1010211 1264374 11199065 10340255 180830 259095 481421
5-HYDROXYADAMANTAN-2-ONE 895641 374577 17320498 6539316 3574143 8857802 9858784 3255118 32535926 132192432 15416748 6695528 5572912 2336541 16611666 4513065 26552 115697 258528
6,7,8,3',4'-PENTAMETHOXYISOFLAVANQUINONE 3125919 1391746 186090 1968675 3073686 185383 3904899 2001468 1248029 4785561 2088129 176080 1020650 2257131 2397896 8330979 242837 243973 176080
4-KETO-1H-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER 90143656 262167760 30414674 126004088 193182112 203214048 162060992 157824336 185058528 114037360 240322400 199676288 142079120 46650220 119349360 143737104 234961 171725 62379
8-ACETAMIDO-7-KETO-2-METHYL-PELARGONIC ACID 127416160 10708351 263565 2837859 342548 1935193 1206305 2459429 1153664 1213241 410575 17035300 586605 860462 5621738 367170 1649006 2362855 952618
RIMANTADINE 5762420 1083925 85010984 85523776 8165976 1079542272 20323242 47178064 49377932 9071282 61042364 131117424 100377384 106859888 36503900 16240208 84824 143524 46040
8-BROMOCAPRYLIC ACID ETHYL ESTER 93806 93806 344550 1476944 1269529 93806 93806 93806 93806 871788 93806 3421452 2279491 1421618 3590624 281789 141217 457897 901291
2-[1-[[[(1S)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETIC ACID 531943 2833829 57655 7606 693751360 1365943552 1343427 33716 434559 13934 7606 7606 301137 478196 47939 25275 7606 9201.8 9252.5
(9Z,12Z,14E)-16-KETOOCTADECA-9,12,14-TRIENOIC ACID 864436 873245 152771 12653791 3105988 6649959 2015085 3945462 951861 1014120 5515814 18828298 694146 646736 1866797 2237613 11814.4 29200 82140
CER(D18:0/14:0) 24552028 24480150 1934012 2491466 11862781 85943688 4807576 8167546 5266739 2199142 26656010 21890014 21397038 1077821 5909068 6073979 12128 4355 45176
(Z)-7-[(2S)-2-[(E)-3-HYDROXY-3-METHYL-OCT-1-ENYL]-5-KETO-CYCLOPENT-3-EN-1-YL]HEPT-5-ENOIC ACID 310331 2091174 829389 2403064 2130242 16886522 1662513 25810570 2995899 2997737 5128813 6596715 2374097 8913008 4164833 2283566 11814.4 13405 9252.5
(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE 305769600 63360884 11930058 6618188 218254400 1560504 309005408 4339352 602996160 29140626 585602048 1878496 69181776 58257 24989532 3321490 70592 99358 20205
2-AMINO-3-[4-HYDROXY-3-(3-METHYLBUT-2-ENYL)PHENYL]PROPIONIC ACID 122796008 3985897 453958 154992 8543301 3668439 2170577 4379101 4218882 4541634 2126316 7010239 56699192 1388869 670271 1436507 144738 178657 143706
1-(3-MERCAPTOPROPANOYL)-6-METHYL-PIPECOLINIC ACID 29629032 96038824 3881442 141828624 30006474 1018022272 281113152 1619587968 16393111 6677291 38596364 72865760 19162234 11196473 214772816 8336493 3623125 805941 1439902
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE 150233184 117176752 34380544 2992003840 138478096 385315040 374111520 40330708 242057792 18534664 37400480 40283988 223041472 282049088 269159008 73127128 15807 16863 135929
SL 17:0;O/15:0 20620796 15569918 102304 29284108 366831 36661056 2206 41544164 2206 711402 1609594 59148280 66074860 1058073 141213 16672511 16114 11115 2206
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE 11460975616 1523473152 497524768 225944304 715732416 483048960 174335776 1107182976 233590880 11435523072 24042092 2527714304 127287584 9312038912 8142828 1204095104 6411777 4350013 1640380
PC 10:0_24:3 4786504 27777346 16771 15057228 1745518 7156541 365720 1479573 5095381 1165966 631907968 793224 186514 24428034 683975 1363047 2719 1506 26766
ACETIC ACID [(3S,4AR,6AR,6BS,8AR,12AR,14AR,14BR)-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL] ESTER 12587554 3613208 5689516 10654142 4738471 13412457 6920762 5789416 45626296 6423186 6064904 5968310 3169773 11609769 10310103 1748152 14599 17248 9252.5
3-HYDROXY-5-KETO-5-METHOXY-3-METHYL-VALERIC ACID 4248176 102286 1018572 764099 974398 4785715 682906 246846 4696571 249344 1702911 72502 1088973 1728484 225521 168240 766547 240661 280987
4-[(1E,3E)-HEPTA-1,3-DIENYL]-3-METHYLOL-CYCLOHEXANE-1,2-DIOL 260195 163060 8592578 90033848 38563 53554228 60494720 38563 169025712 1266478 38563 38563 376525 961588 38563 821761 38563 39807 297756
7ALPHA,12ALPHA-DIHYDROXYCHOLEST-4-EN-3-ONE 3490765 2816846 11263198 14939240 3092603 6299501 1205863 2090513 13854431 500843 4001561 5557972 6543036 878984 5117918 1767367 17139 373597 17157
2,4-DIHYDROXY-3,6-DIMETHYL-BENZOIC ACID METHYL ESTER 27121272 6292907 24265116 12070264 6206647 19701028 6095976 9530615 17731244 2915925 74587376 65323224 3288471 473808 15489734 168941 106908 257257 331096
2-[4-(3-AMINO-2-HYDROXYPROPOXY)PHENYL]ACETAMIDE 29759384 10120183 810129 6408990 1587579 3023692 1259988 110634616 2451825 1388588 18904794 19866508 978441 864680 17042866 797634 239058 108354 35742
[(1S,2S,4S,5S,6R,10S)-2-(HYDROXYMETHYL)-10-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,9-DIOXATRICYCLO[4.4.0.02,4]DEC-7-EN-5-YL] 4-OXIDANYLBENZOATE 4257745 64054 17217034 854160 93006280 128722 1741258 181126 1000763 1373539 2045972 2183027 554430 1118040 2482654 166699 11847 11953 9252.5
2-(2-ACETYL-3-HYDROXY-5-METHOXY-PHENYL)ACETIC ACID 3323919 909518 1883556 15483090 361887 872202 5244142 8369010 1990960 3428506 1357623 2538642 118862 890231 2275665 4375054 13438 27124 73369
(2S)-2-AMINO-5-ETHANIMIDAMIDOPENTANOIC ACID 2720939 6913233 697222 664424 2839798 2096572 709958 2182076 1015519 2877670 1271999 550838 908335 2748474 1731343 5087775 4308117 9201.8 1719918
4-HYDROXY LAURIC ACID 7597349 2265078 178554688 188941440 13464490 2153466368 6713394 94260424 92800584 18687242 122953536 261900448 219778544 202565744 76009424 34226524 270433 275284 162336
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID 765383 2893696 2260729 24474784 1833623 3084188 1144871 7034357 954809 12265154 4449875 4497835 1027797 1263488 1530150 359447 181911 117817 405804
(1R,2S,6S,7R,8R)-4,4-DIMETHYL-3,5,10,11-TETRAOXATRICYCLO[6.2.1.02,6]UNDECAN-7-OL 9805657 8624305 3187432 609309 4334912 3444226 1289694 21037658 34467824 26775382 3388054 6088620 32859146 1331213 32989524 6269767 699237 2664474 84951
4-(ACETYLOXY)-3,5-DIMETHOXYBENZOIC ACID 23039428 22416946 170498 517087 1143822 4718597 25039244 7828590 46195096 10540097 5412432 2434159 407932 3726528 1651302 2741886 65240 39670 203237
2-AMINO-1-(2,5-DIMETHOXYPHENYL)ETHAN-1-OL 28874012 2836416 1829320 182384064 46599608 3465334 129103808 242550128 108833480 14180849 90609400 115588304 2807683 1008311 7529268 5481862 257163 383045 358212
3-(2,5-DIMETHYLPYRROL-1-YL)-4-HYDROXY-BENZOIC ACID 458688 16374626 1481572 1204121 656629 1832502 27311278 83580136 94565368 14415297 1212579 2667910 98826 7363188 3575023 4638984 74355 33598 9252.5
LPC(O-16:0) 236766672 577079168 13274219 3608822 176537632 10613987 93835832 34599092 264100352 87073288 201345872 204195696 496527296 393462976 45263120 35787852 21859 11209 20922
(2E,4E,8Z,10Z)-N-ISOBUTYLDODECA-2,4,8,10-TETRAENAMIDE 1892839 881879 4233401 97618968 826179 90790056 79018304 580595 91524016 2359350 1087937 3644157 1793323 43613680 239027 300631 258603 99264 103558
(2R)-2-[(1S)-1-HYDROXYETHYL]-4-[(2S,3S)-3-METHYLOXIRAN-2-YL]-2H-FURAN-5-ONE 3211981 1464057 1638712 12181165 346188 4155609 9461177 32255132 21271870 11948833 2470384 5264767 81370 7967030 11260107 947658 81933 589874 203072
(2E)-TRIDEC-2-ENAL 7139892 2318449 32668646 24073098 6435442 36552448 7057181 2549714 55459928 8254220 4335996 4588730 19870940 23774038 9801136 27516882 92842 49674 9252.5
2-METHYL-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE 336262 82887 131078 82887 82887 225408 1138655 82887 1683051 622756 84536 583992 267892 82887 82887 843824 100099 324239 82887
(1S,4R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTANE-2,3-DIONE 477493 71177 148056 1197763 71177 57220328 71177 26879486 1409363 1785147 1673942 1847333 1683481 2829425 529899 871054 326202 334973 71177
CER(D18:1/18:0) 57064152 22492966 39981684 29254084 35360444 100539040 24514016 98814664 27000514 17304480 86453808 94035224 77822792 9734235 25355708 44379052 203903 61682 207777
(2Z)-4-KETO-3-METHOXY-5-METHYL-HEXA-2,5-DIENOIC ACID 28468216 6967702 2018733 3819280 3213034 12761002 4046843 2872328 3074161 2736956 6408043 5994534 3735969 625874 448357 429665 413423 694617 148406
6-(1,2-DIHYDROXY-2-METHYL-PROPYL)-9,10-DIHYDROXY-1,2,8,14,18,18-HEXAMETHYL-5-OXAPENTACYCLO[11.8.0.02,10.04,9.014,19]HENEICOSAN-17-ONE 4067359 1777433 476080 3750327 10174184 10372842 6832217 115618120 8854545 5498841 74855248 13856652 2041129 1222148 2177656 10281699 11814.4 9201.8 1073
13,14-DIHYDRO-15-KETO-PGD2 2369855 820164 192403 4111319 1001802 4704308 2056367 1661496 3663458 5864877 4102488 5347044 499329 1176993 2613817 3242809 30433 9201.8 9252.5
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-[(6Z,9Z,12Z,15Z)-OCTADECA-6,9,12,15-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM 161510 3178322 490508 1234204 1272734 40555880 275497 13076539 350249 64701 145509536 2287832 108812 13521181 669514 1785811 48012 25430 43083
BUFOTENIN 104177 1061327 51963 290210 328526 609061 499641 3968556 262100 20567402 1844794 2129399 9498789 208929 910374 1194070 70297 10156 16641
(Z)-6-[(2R,3S)-3-[[(4-CHLORO-2-METHYLPHENYL)SULFONYLAMINO]METHYL]-2-BICYCLO[2.2.2]OCTANYL]-5-HEXENOIC ACID 1881999 2547707 993666 34712336 2973291 1216527 1170071 1113250 278071 8107365 3053871 9726157 1559737 8145434 7566551 7416482 548915 174093 1100010
CAR(6:0) 47868244 17507554 1426441 1994430 15318563 3781626 13048734 4076879 56418248 9235443 35801960 4469875 2530190 2325179 7388277 3185414 1314107 96196 2710639
(4AR,6S,7R,8R,8AS)-6-METHOXY-2-PHENYL-4,4A,6,7,8,8A-HEXAHYDROPYRANO[3,2-D][1,3]DIOXINE-7,8-DIOL 40205424 59114948 1199493 840833 2346912 4657430 11470370 1349753 4883770 3279603 8294197 11312146 5163206 3892737 10186267 6889679 958822 496854 225689
{2-[4-(2-BUTYL-1-BENZOFURAN-3-CARBONYL)-2,6-DIIODOPHENOXY]ETHYL}(ETHYL)AMINE 12087 12087 12087 135591 283312064 1211505280 12087 12087 12087 12087 12087 12087 12087 12087 12087 12087 14774 12087 9252.5
6-HYDROXY-3-ISOPROPENYL-5-METHYL-4A-METHYLOL-3,4,5,6,7,8-HEXAHYDRONAPHTHALEN-2-ONE 5590440 1253359 623782 25498630 10114309 13603505 483098 22224350 23172472 820640 3688158 637108 566893 72270 74438 3026439 121673 158110 199198
15-KETO-PGE1 2727179 4723515 405650 1824586 3521885 4411532 3974658 2289586 2557205 2724116 737715 11263061 1063294 1723253 2233023 1475208 34654 9201.8 9252.5
LPC(14:0) 16959956 66681692 1784261 330647 52010720 7845947 15993100 919740 59205728 4579395 683166528 48533308 27746906 27850152 38038420 3677859 4642 12552 2738
1-(9Z-HEPTADECENOYL)-2-(9Z-OCTADECENOYL(13C))-SN-GLYCEROL 99950632 61501960 27929758 108459088 34065252 94632112 45942816 4039666 17083218 8458867 56269528 42643168 10949759 12188217 11180139 19520800 16553 9201.8 9252.5
PC O-34:2 15434511 79237784 2232057 4951836 5281319 3161943 3435373 1302767 3582025 5803032 50696572 6073643 13781418 11007335 2153580 2977245 26736 8024 13617
PENTALENIC ACID 54024676 11488570 464168 4600018 5947291 33723400 3983499 2204862 141680496 1460706 3371562 1003964 3174033 1132397 11998716 1493744 128239 181556 85459
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 56597428 126545640 1255645 10305 34325580 1618740 13115510 8879817 23956136 8552222 35109200 36003788 57780312 55019836 6250705 2405410 10305 16266 12410
METHYL 3-[3-[(2Z,5Z,8Z,11Z,14Z)-HEPTADECA-2,5,8,11,14-PENTAENYL]OXIRAN-2-YL]PROPANOATE 7990501 9112303 147851 5100644 17917286 4893052 2800127 15974323 7987099 6963871 16141780 12309719 5684168 3622478 7904944 4555517 4923 191612 109202
6,7-DIHYDRO-5H-ISOQUINOLIN-8-ONE 8083196 3666250 1458639744 4909704 185783 585306 2083895 1051953 460474 49818 46564060 981046 49818 1624878 258781 1295627 227083 114119 49818
5-OCTYLOXOLAN-2-ONE 6618227 2265078 3420996 24565000 3194465 187458208 6713394 26251986 9090157 2334381 5949246 48630864 3241711 8799884 2973952 3592781 559958 457948 782526
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID 4042842 2177284 944427 2756978 9101430 3378592 1639333 2411052 966265 435051 1151942 6883917 2961315 6990335 9223140 1690669 721784 57844 180558
1-HEPTADECANOYL-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE 25209574 489136224 297311 5393514 41635532 3121242 3317786 2505266 19793860 607158 245911088 2870182 25614490 23534760 775888 2690854 15061 14992 17726
2-METHOXY-6-PENTYL-1,4-BENZOQUINONE 712793 539021 252497 2083211 1160490 965876 1591498 12748944 881254 1505239 751203 2609983 651922 280420192 2179997 1693819 178230 131823 168803
BENZYL-DIMETHYL-MYRISTYL-AMMONIUM 198020 22798516 30528592 152921296 161218928 50941848 311074272 1617761 477704960 15341150 52833644 3215473152 42774328 10030287 37455772 79863120 1567408 2621962 2628523
DG 16:0_24:6 12387667 15420887 2111755 119008 10216089 10165592 534937 103447 479050 5086435 17502894 37120304 86992720 150563104 2086968 3990343 12278 8535 36211
6-AMYL-4-HYDROXY-TETRAHYDROPYRAN-2-ONE 5776326 114269 5658947 6555979 21629108 2796144 4035017 1635565 21630516 2342475 16235078 1907879 76463032 4328286 7065625 13056225 114269 454915 220231
PIPENZOLATE 10471710 381298 859840 2310351 4064722 970225 19847534 7003251 17808176 6699464 12761792 85797 2433449 11615166 4160138 3395888 253237 128525 135074
2-AMINO-3-(2-HYDROXYPHENYL)PROPANOIC ACID 150527904 92387952 1490307 302021440 9670213 766463936 5131429 299128960 48860168 196016704 5931655 936320128 1604585 220259712 2159087 362332736 104118 320396 71973
4-[(CYCLOHEXYLCARBAMOYL)AMINO]BUTANOIC ACID 290295200 25384402 843068 843068 20491156 843068 103471728 843068 386079712 843068 149551344 843068 15683504 2885463 8428974 421776480 11814.4 9201.8 9252.5
7-[(2R)-5-OXIDANYL-3-OXIDANYLIDENE-2-(3-OXIDANYLIDENEOCTYL)CYCLOPENTYL]HEPTANOIC ACID 322133 1984386 54259 5867925 2072494 7906087 6144956 11034202 4220573 12051322 5905971 11438304 423864 964479 2449018 2937190 17486 11478 14358
5-(5-CARBOMETHOXY-5,8A-DIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-VALERIC ACID 3810246 7767188 716340 616393216 1370848 6171361 2409924 10302063 1349172 36086076 16444402 17951216 3531724 811786 8032844 5871824 231693 160352 72650
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 255054672 1916011776 9385828 16475452 204751440 68660528 27937630 23896346 227628976 66058800 4189292288 57280168 125061936 206157824 23107442 55273148 18582 9201.8 19367
6-(2,3-DIHYDROXY-3-METHYL-BUTOXY)-4-METHOXY-5-METHYL-PHTHALIDE 1798577 8032686 4950995 108244800 6066304 38800156 5225761 55625700 3423743 1550023 17438626 10202202 1451874 106572 3550892 324070 11814.4 14766 9252.5
METHYL-[(E)-1-[2-[[5-(METHYLAMINOMETHYL)-2-FURYL]METHYLTHIO]ETHYLAMINO]-2-NITRO-VINYL]AMINE 18406510 19728316 18636652 32990274 10517006 9024437 410878016 1031069376 491072320 302340512 11073610 23427458 4117719 4649025 7506599 5538392 993341 484968 155307
LITHOCHOLIC ACID GLYCINE CONJUGATE 45880140 7567231 394329 1482870 8160623 120673 110252608 249840 1686437 120673 227384016 19578282 26542332 38461624 40062024 3652919 11814.4 9201.8 9252.5
11BETA-PGE2 6287696896 6273142272 1055516 9728379 464510752 496326720 106892344 2498004 6161376 2110823 453964416 507867040 873124 652246 7727435 337300608 1815657 777733 454968
5-(4-ACETOXY-3-HYDROXY-2,5,5,8A-TETRAMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID 1427223 4697604 317658 69034680 522670 7685047 1446312 5273557 1008710 6244926 2768849 8459218 61119 1305568 3130932 3708356 1545260 585019 592655
(1S,2R,5R,7R,9S,11R)-2,6,6,9-TETRAMETHYLTRICYCLO[5.4.0.02,9]UNDECANE-5,8,11-TRIOL 454206 473893 454206 35817392 1687975 4309244 2573184 3586662 1473274 8060573 2671491 2616728 469440 1093003 1453360 1914773 473104 499973 817026
(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE 413782 372502 115909 2084985 1181591 6522984 2609411 3818683 2699101 4420676 269527 3139095 1414576 865821 212499 1234821 11814.4 9201.8 115909
2-[4-[4-(4-BENZHYDRYLOXYPIPERIDIN-1-IUM-1-YL)BUTANOYL]PHENYL]-2-METHYL-PROPIONATE 2262819 23874 373728 234328 1751672576 3532785408 12846271 5025690 3597958 52423 639465 23874 10522471 23874 23874 131365 105408 87439 76773
(6E)-HEPTADECA-6,16-DIENE-1,2,4-TRIOL 603428 840526 31914330 174554848 470844 316022880 457848800 337838 856727744 5248216 113786 341402 1969302 242560 472394 236408 793876 159794 141263
(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-DIHYDROXY-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCT-8-YL]-3-METHYLPENTA-2,4-DIENOIC ACID 145708288 4234245 38689620 5044268 45860224 1732910 82356840 2014062 814742208 3632073 38329928 1743658 36997716 11356382 397703584 18610354 11814.4 113089 57590
LPC(O-18:0) 30025620 106632032 3201702 300480 46929528 2428755 15263850 16884704 39655060 15571707 19451726 43988240 90269392 19304592 7565976 7729005 15253 15676 18349
7-HYDROXY-2,2-DIMETHYL-COUMARAN-3-ONE 1261259 2730512 1422798 295939520 2030361 4439192 1824411 858683 2395307 7500634 1839560 1719730 1654149 1128630 2712213 342594 297677 207505 304420
CIS-JASMONE 976534 128604 313484 68661304 128604 12666577 425872 6279932 128604 3888334 769756 5785277 176922 419704 1152302 8336134 705611 549908 508630
(BETA,6ALPHA,12BETA)-3,6,12-TRIHYDROXYDAMMAR-24-EN-20-YL BETA-D-GLUCOPYRANOSIDE 2222378 3473136 6209067 986573 2213403 5835294 1303106 303576 25944836 1374785 19118132 22279830 932048 1596497 3249843 2526987 12694 155486 69673
1-ADAMANTYL-(4-ETHYLPIPERAZINO)METHANONE 1152750 487486 12925227 36377024 1252178 62579424 54664032 1369361 117223072 1430617 712563 826765 1643908 639946 173014 917011 148559 136372 209063
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL DOCOSANOATE 29802800 3443680 3616710 10165286 10844839 7802634 16596349 3613765 2124193 2261951 5129487 2462767 1443001 726573 2240283 1500950 11814.4 9201.8 1444
4-OXODECANEDIOIC ACID 2163872 181802 1149071 3015432 2042634 1627928 2534646 10401416 3629945 3294780 1516494 3146177 760485 117650 1189658 772328 269562 117777 99666
LPC 20:3-SN1 722694 32858122 1025786 167830 4135044 8618 1586505 1009923 3333027 2363255 126183968 11157770 4293389 9962901 700358 2555012 8618 10888 30043
(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACID 67259688 290121408 4855146 12500487 286036896 25871376 41029148 5071595 54806504 231560528 80031888 18820902 606866112 538956544 90805648 58784560 14144 12162 12703
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER 2928755 3111157 196145 171014432 4168103 4414465 16259588 7356078 5399069 5216924 7489579 4188146 4454435 6525418 10954466 6381578 40107 67451 98495
(Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-(3-KETODECYL)CYCLOPENTYL]HEPT-5-ENOIC ACID ISOPROPYL ESTER 34834412 11211730 13655761 15608744 5708524 19204640 11726457 950456 22706976 4442509 7183840 2920102 18566268 6950534 4923520 39003892 132715 27161 16845
DG O-18:1_18:1 19924828 28978244 1921236 943277 2319039 241564784 5884212 4598934 4053549 1001483 7599818 20332334 106684520 219732096 2025230 13419136 163474 29150 102605
(3R,3AR)-3-(3-FURYL)-3A,7-DIMETHYL-3,4,5,6-TETRAHYDROISOBENZOFURAN-1-ONE 7169536 755949 295306 2979796 1657626 3506126 2014763 3626187 2221871 3197640 3328339 6913231 360308 602690 255030 924585 19367 9201.8 42497
(7Z,10Z,13Z,16Z,19Z)-N-(2-HYDROXYETHYL)DOCOSA-7,10,13,16,19-PENTAENAMIDE 817235 224338 2804312 9981599 743853 922351 2459555 149170 1784366 266046 994899 1364043 4866738 448094 371501 558735 211907 334704 13133
4,6-DIHYDROXY-15-[5-(1-HYDROXY-1-METHYL-ETHYL)-2-METHYL-TETRAHYDROFURAN-2-YL]-7,12,16-TRIMETHYL-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANE-7-CARBOXYLIC ACID (3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL) ESTER 2615937 686957 617488 1769562 6589968 3927614 2582456 3143510 11834726 5165645 15240058 5869511 529885 811683 2504260 7509761 11814.4 9201.8 12122
(2-{[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM 116289024 1052608000 69313104 53339168 376633184 184683328 136934976 31884036 469999968 108435432 1915736960 109385944 436796032 1326040960 361523264 39535616 86708 11910 80453
(1S,2R,4AS,6AR,6AS,6BR,8AR,10S,12AR,14BS)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID METHYL ESTER 1774482 727528 3209001 3202813 1892253 8513238 3810324 1524997 4438872 541004 28317880 4174676 6274168 1257915 3527690 4370352 174314 237770 74315
N-(3-PIPERIDYL)PROPIONAMIDE 60099196 16422994 16626764 13746132 12298441 11947200 4180519 18001420 14112506 578053 3591767 25438252 2251012 9379091 5503628 656490624 1203107 1421842 359973
4-(1,5-DIHYDROXY-1,5-DIMETHYL-HEXYL)-3-HYDROXY-BENZOIC ACID 1719789 197115 599640 11936147 2157847 898523 3083696 12693063 1885843 2442807 583051 33535176 87441 57012 2614303 4466987 57012 96644 98345
2-(2,6-DIMETHYLANILINO)-N,N-DIETHYL-2-KETO-ETHANAMINE OXIDE 23223976 64044904 9431677 4097022 146718000 31226676 4085455 3831776 2455899 8889359 2839491 2702583 2672999 26581106 5292973 7903146 1776896 568121 9252.5
3-METHYL-4-PHENYLBUTAN-2-ONE 848035392 80116120 328769 5119729 1592825 1269957 226827 3826621 2711124 1869169 568051 6456471 629391 226827 148192896 1140775 364689 226827 400850
(2R)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATE 2237349376 1127601152 727128128 2534991872 1639041280 5688728064 939106432 249536080 535429600 214506720 911569472 1131914752 397414144 351433504 603337792 525563520 943015 175672 215316
CYCLOHEXYL(7H-PURIN-6-YL)AMINE 8257955 51005464 23147524 137381008 20903852 37400064 71453408 20349574 14870270 67250768 45011644 94141040 20887140 250402912 758889 45959976 3080210 809518 649744
N-(3-AMINOPROPYL)ACETAMIDE 3245289 588251 439407 2304610 2285633 129798 1253507 142636 2673628 19392000 207436 129798 2093254 4212584 5073283 293686 237735 253475 194336
HEXCER 18:0;3O/16:0;(2OH) 2844267 1482453 1335038 1288100 4639205 4415628 6564935 53596 3805060 691544 2811606 8089221 5628004 1014957 4123750 1760956 11814.4 10769 22309
7-OXO-CHOLESTEROL 14918020 12671921 4701130 4263904 19593856 41387156 9929751 6176708 16373724 5384607 22308766 20159302 10364169 6785986 40589752 10893870 469073 365581 177827
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA 17393828 68855872 4753641 6245782 37519532 1595824 8190190 5336932 696025792 7006527 9932285 4118729 1426994304 1141493 2962170 119659368 220999 275834 342420
MORPHOLINE 11210853 13244044 265572 1083785 198866 198866 198866 307878 691067 607435 931722 1066972 751292 198866 2346979 911890 198866 9201.8 213588
1-HEXADECANOYL-SN-GLYCERO-3-PHOSPHATE 20342278 189091344 3871237 12980320 27914162 44530024 16931248 1196323 17566536 963654 99889560 145578480 172031936 7804802 18100150 3821073 12577 14268 124593
(1E,4E)-1,5-BIS(2-HYDROXYPHENYL)PENTA-1,4-DIEN-3-ONE 23477644 31469144 670734 15874590 131536096 1689688 1087331 745482 3643872 59836788 5440661 72696680 17310962 97905328 293575776 47076324 200698 194601 177734
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE 6297727 6295560 21148062 18802856 2134074 22790922 2134244 5025155 15025791 5335551 19779070 11899609 1821603 2096162 3349087 14404919 712660 987335 1036118
1-{[2-(4-ETHOXYPHENYL)-2-METHYLPROPOXY]METHYL}-3-PHENOXYBENZENE 15971510 18334530 362919 66501 66501 1123781 425723 136534 395529 66501 80698 574100 66501 66501 66501 66501 159715 617119 9252.5
[2-(BUTANOYLOXY)ETHYL]TRIMETHYLAZANIUM 64653440 18132844 4024151 5471357 42431976 67626736 292334880 110152576 81215704 65590356 137832352 82696952 2042236 19580320 108134984 10907541 41186 665045 476662
N-(1,3-DIHYDROXYPROPAN-2-YL)-9S,15S-DIHYDROXY-11-OXO-5Z,13E-PROSTADIENOYL AMINE 2926279 250900 2163944 923380 4156015 9992 2727292 112105 7971466 5724242 12405052 1550863 1233855 223502 1209203 65176 15400 9201.8 9992
N-(3-OXO-HEXANOYL)-HOMOSERINE LACTONE 9858313 13630264 4278707 16631805 34252408 5105763 2871520 3607006 3342340 15288444 5282113 22635646 17491806 21991748 34578704 9704945 2712904 687673 502678
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL (11Z)-ICOS-11-ENOATE 250229408 34959860 9576138 58089276 83162408 145019808 79621480 18569160 19038926 4019854 40877952 11853906 22685454 14720027 48276960 36159440 15790930 14323041 14890900
(1S)-7-METHOXY-1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL 522013 291738 3507174 4860129 3075959 10149880 539555 269328 1945952 6880986 16996390 1230329 340410 1672695 6584671 1315780 182483 153837 186589
2-HYDROXY-2-(2-KETO-2-METHOXY-ETHYL)SUCCINIC ACID 1997 1997 23757 1997 7164206 182295168 1997 39206 1997 1997 25227 1997 30521 1997 1997 1997 10220 20594 86851
CER(D18:0/24:1) 18964070 46858652 2628583 2059842 11917811 9597874 6698596 1803543 4409634 562202 4012482 31328010 29801460 751762 2866356 3893922 14180 8930 14367
(3-METHOXY-4-PYRROLIDINO-PHENYL)AMINE 799520 314795 308678 5410870 2339545 5833788 4456177 17998092 20953914 4784507 14800833 28023100 801995 2585470 1145204 1343861 473831 175706 9252.5
ETHYL (9Z,11Z,13E)-OCTADECA-9,11,13-TRIENOATE 992388 685091 797768 1790954 240182 1034895 640768 98142 243932 1003209 98142 249134 171851 71856024 142759 624072 98142 9201.8 9252.5
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID 1561178496 1189835648 194730448 6311208 387168704 3457757184 614921344 162648128 793214912 374519744 460258816 2246616832 999334912 574368640 530871264 440352832 80358 67563 14926
MONOETHYL PHTHALATE 2557390 3014792 8730294 9697095 5261599 12769313 21463412 35394216 8509317 5584022 14374842 20117576 3100775 222840928 27304780 28391046 1235946 323205 2010813
PREGNANEDIOL 1228567 452538 9872037 96268848 729713 53399820 47877680 182469 124206112 1729179 942174 2899501 123387 165917 50023 340263 30570 14680 5147
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE 516982 4630020 2008687 348234 1081678 530069 646669 1309599 1966020 13999722 1228631 536053 291536 321478 1702721 2534942 106933 9201.8 263013
BETA,BETA-DIMETHYL ACRYLIC ACID 3213749 3259841 104342 2221143 7028660 1308291 1389977 899494 2212603 2780126 6759984 2730732 2129746 775218 6014702 5341206 720610 587369 282062
(1R,1'R,5R,5'R,9R)-6',6',10,10-TETRAMETHYLSPIRO[6-OXATRICYCLO[7.1.1.02,7]UNDEC-2(7)-ENE-5,2'-NORPINANE]-3'-ONE 2218011 2252199 4149548 582208384 3199872 6171361 476986 4033895 5110511 67476848 16444402 29080726 10893560 2075945 1121796 15611622 963735 529746 282472
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE 149982016 134709408 4970139 63872120 39919556 22223470 314940096 13342946 133805496 83133608 153145920 50993760 10526536 14455660 33980908 68459160 595180 1338910 65882
ZOLPIDEM 4963633 8486089 43006388 470375 15628 15628 15628 15628 15628 5299046 15628 15628 95177 1976688 48536 6328741 49594 15628 21126
2-[2,6-DIHYDROXY-4-METHYL-3-(1-METHYLOLVINYL)-4-VINYL-CYCLOHEXYL]ACRYLIC ACID METHYL ESTER 4385726 4829738 19873 220800 10170774 19873 4437391 93354 4919136 4063370 90806000 957483 21027976 10997440 18541850 98467 86460 19873 22990
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-1-OXIDO-PYRIDIN-1-IUM-2-YL)METHYLSULFONYL]-1H-BENZIMIDAZOLE 20432826 40624080 1932390 8522336 4826987 5803647 27616986 1275809280 40726264 41103608 4960631 2807978 7266497 4755560 5769446 1359520 326629 550888 328673
3-[18-(2-CARBOXYETHYL)-3,7,12,17-TETRAMETHYL-8,13-DIVINYL-22,23-DIHYDROPORPHIN-2-YL]PROPIONIC ACID 37253860 354186272 6287395 74381064 61576512 69547496 96941016 6287395 22802964 14166675 56769408 202530192 68205224 70714360 11961354 244793200 11814.4 9201.8 9252.5
4-[(1E)-3-HYDROXYPROP-1-EN-1-YL]BENZENE-1,2-DIOL 1158999 2677047 1743719 4977870 3268855 4103826 3206169 4061256 3748182 2827294 2926857 1383948 9264008 2826830 2047291 2250700 9657333 3320506 5851576
(5E)-5-(3-HYDROXYBENZYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE 7501587 131050 727840 4895902 112191560 52298528 121681080 544372544 19671704 3596914 58321368 94299800 6331845 34460420 30728682 3989867 120178 214355 9252.5
1-O-HEXADECYL-2-(9Z-OCTADECENOYL)-SN-GLYCEROL 24115176 57543740 3281746 3049331 11111916 66415524 12434771 1249284 5341570 4588376 9116525 10786971 187826176 115416496 1678636 5869437 17607 9201.8 9252.5
(3AR,5S,7S,8R,8AS,9AR)-7,8-DIHYDROXY-5,8A-DIMETHYL-1-METHYLENE-4,5,5A,6,7,8,9,9A-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-2-ONE 1705034 892881 194657 49027676 3147267 29715388 5749759 45958980 5890371 282441 8569562 2282723 1181192 392762 705797 547889 213499 159164 77898
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE 253966 182927 19011 5175738 672652 19011 480413 1674205 1845216 2028007 1905732 17285328 3532483 50757 180300 299825 281711 92970 9252.5
2-METHYL-2-(4-NITROPHENOXY)PROPIONIC ACID 115034736 52844792 117471816 98910056 38219672 60348052 140884320 220959152 64526420 171809888 39295860 105566112 18106424 17582654 17453026 33713736 11617 21226 9252.5
7-[(2E,5E)-7-HYDROXY-3,7-DIMETHYL-OCTA-2,5-DIENOXY]COUMARIN 1282845 1505356 437257 2722474 137161 2582354 6168282 13795210 947544 137161 137161 137161 137161 137161 137161 137161 153043 392709 376841
(Z)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(ACETOXYMETHYL)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]METHYL ESTER 488727 101424 231844688 190459824 745599552 68585880 101424 1372383 834061 394910 101424 101424 101424 193969 11043430 584439 142633 399718 136203
6-AMYL-4-KETO-2-METHYL-CYCLOHEX-2-ENE-1-CARBOXYLIC ACID ETHYL ESTER 2230565 1075778 8599982 28442146 1064419 14212090 18633992 657105 34516652 2573700 1313688 2252964 1199955 5819077 2013623 6623797 96829 151012 253933
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL (13Z)-DOCOS-13-ENOATE 234152656 14318929 754807 3243097 9047873 34884756 83275800 3661422 2630730 144669 12498806 3541604 2387874 565590 6431749 554007 3818014 55103 234182
DIPHENYL(4-PIPERIDINYL)METHANOL 1762428 2948801 629711 574525 62606256 3487281 465572 25254 397285 391143 982603 25254 409195 145928 25254 112974 255668 89679 25254
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN 3178586 4769732 12231433 163975056 3540020 112001000 91074016 341785 176069536 6803555 3653792 8380443 6650172 10364917 609696 1102993 326612 246516 258066
3,4,7-TRIMETHYL-2E,6-OCTADIEN-1-OL 2227147 2665414 8457764 127305256 1729832 93026832 75575304 695023 143282848 4250719 3630133 4297357 3256119 3167600 597975 8087184 418204 176855 71134
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE 230729744 33337784 5919366 5198191 145692400 7059906 12424837 2085738 15980052 37520624 17532216 6304386 54811512 144339392 63507816 133432304 8864666 4265266 5232604
5-ACETYL-2,6-DIMETHYL-2,3-DIHYDRO-1H-PYRIDIN-4-ONE 595110 2826189 702390 448643 15150250 21404960 1751391 667944064 2800742 1193035 543571 472504 2556839 290444 388792 2047501 551356 171062 209329
7-METHYLINDANE-4-CARBOXYLIC ACID ETHYL ESTER 2705188 715582 377107 62102040 362152 25556870 6591249 10368164 1631217 3440212 398669 5782863 146497 105567 5141109 5506323 540768 199050 33532
(4AR,5R,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID 19900360 13243840 1678057 1353298 17165932 117745 8005705 117745 425034 748696 119166440 117745 1468296 2888007 1067317 617640 374182 211833 9252.5
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name ID.level Match.type Retention.time Precursor.M.Z Adduct Collision.energy Entropy Total.intensity Prec.Purity Compound.name IUPAC.or.systematic.name RefMet.name Database.ID Source.database Formula InChIKey SMILES Score MSMS.entropy.score Dot.product Reverse.dot.product MSMS.library.name CF.Kingdom CF.Superclass CF.Class CF.Subclass CF.Direct.parent RTP
ORNITHINE MSI1 InSource 0.542 133.0685 [M+H]+ 20 1.936 1570719 0.404 Ornithine (2S)-2,5-diaminopentanoic acid Ornithine HMDB0000214 HMDB C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-N NCCC[C@H](N)C(O)=O 309 0.718 552 997 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 0.86
RIBOFLAVIN MSI1 InSource 3.795 287.1138 [M+H]+ 80 3.21 224927462 0.972 Riboflavin 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione Riboflavin HMDB0000244 HMDB C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 906 0.822 920 954 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Flavins 3.32
N-METHYLTYRAMINE MSI1 Regular 2.474 152.1065 [M+H]+ 20 0.452 7357260 0.926 N-Methyltyramine 4-[2-(methylamino)ethyl]phenol N-Methyltyramine HMDB0003633 HMDB C9H13NO AXVZFRBSCNEKPQ-UHFFFAOYSA-N CNCCC1=CC=C(O)C=C1 765 0.827 980 995 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 3.4
DL-THREONINE MSI1 Regular 0.516 102.0545 [M+H-H2O]+ 20 1.166 2623315 0.993 2-ammonio-3-hydroxy-butyrate 2-azaniumyl-3-oxidanyl-butanoate DL-threonine 15341575 PubChem C4H9NO3 AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(C(C(=O)[O-])[NH3+])O 776 0.888 962 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 0.65
SUCRALOSE MSI1 Regular 3.358 414.0486 [M+NH4]+ 20 1.871 84763125 0.988 sucralose 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranosyl 4-chloro-4-deoxy-alpha-D-galactopyranoside Sucralose CHEBI:32159 ChEBI C12H19Cl3O8 BAQAVOSOZGMPRM-QBMZZYIRSA-N OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl 983 0.848 989 992 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates C-glycosyl compounds 2.58
AZELAIC ACID MSI1 Regular 0.763 171.1014 [M+H-H2O]+ 20 2.183 3955974 0.888 Azelaic acid nonanedioic acid Azelaic acid HMDB0000784 HMDB C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N OC(=O)CCCCCCCC(O)=O 915 0.879 943 997 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.65
CHOLIC ACID MSI1 Regular 6.773 426.322 [M+NH4]+ 20 0.923 636894338 0.976 Cholic acid (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid Cholic acid HMDB0000619 HMDB C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O 508 0.691 862 862 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 6.64
2-[[(4R)-4-[(3R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL]AMINO]ETHANESULFONIC ACID MSI1 InSource 5.86 597.2875 [M+H]+ 20 0.5 3681478 0.916 Ethanesulfonic acid, 2-[[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino]- 2-[[(4R)-4-[(3R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid 91746279 PubChem C26H45NO6S BHTRKEVKTKCXOH-OGTVOWCVSA-N C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CC[C@H](C4)O)C)O)C 364 0.775 940 956 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives 6.94
FRUCTOSE MSI1 Regular 0.622 127.0385 [M+H-3H2O]+ 20 1.911 7788453 0.993 Fructose-1P (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one Fructose HMDB0062538 HMDB C6H12O6 BJHIKXHVCXFQLS-UYFOZJQFSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CO 915 0.884 947 966 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 1.12
N-ACETYLCARNOSINE MSI1 Regular 0.805 156.0767 [M+H-C5H7O2N]+ 20 1.111 1238760 0.737 N-acetylcarnosine N-acetyl-beta-alanyl-L-histidine N-acetylcarnosine CHEBI:67249 ChEBI C11H16N4O4 BKAYIFDRRZZKNF-VIFPVBQESA-N CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O 394 0.775 909 989 NIST17 MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 1.22
6-HYDROXYNICOTINIC ACID MSI1 Regular 0.564 140.0344 [M+H]+ 40 2.051 168862 0.88 6-Hydroxynicotinic acid 6-hydroxypyridine-3-carboxylic acid 6-Hydroxynicotinic acid HMDB0002658 HMDB C6H5NO3 BLHCMGRVFXRYRN-UHFFFAOYSA-N OC(=O)C1=CN=C(O)C=C1 516 0.829 766 859 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 0.9
BILIRUBIN MSI1 InSource 5.995 585.2647 [M+H]+ 20 0.426 4779683 1 Bilirubin 3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid Bilirubin HMDB0000054 HMDB C33H36N4O6 BPYKTIZUTYGOLE-IFADSCNNSA-N CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)C=C2/NC(=O)C(C=C)=C2C)N1 374 0.828 897 897 MONA Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Bilirubins 6.03
N-ACETYLPHENYLALANINE MSI1 Regular 2.477 208.0968 [M+H]+ 20 0.863 13097969 0.974 N-acetylphenylalanine N-acetylphenylalanine CHEBI:21626 ChEBI C11H13NO3 CBQJSKKFNMDLON-UHFFFAOYSA-N CC(=O)NC(Cc1ccccc1)C(O)=O 914 0.761 965 991 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 2.57
MYO-INOSITOL MSI1 Regular 0.856 127.0385 [M+H-3H2O]+ 20 2.38 369077 0.73 myo-Inositol (1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol Myo-inositol HMDB0000211 HMDB C6H12O6 CDAISMWEOUEBRE-GPIVLXJGSA-N O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O 434 0.686 610 985 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclohexanols 1.39
(2R)-2-AMINOBUTANEDIOIC ACID MSI1 Regular 0.509 134.0443 [M+H]+ 20 0.953 7718880 0.942 D-Aspartic acid (2R)-2-aminobutanedioic acid HMDB0006483 HMDB C4H7NO4 CKLJMWTZIZZHCS-UWTATZPHSA-N N[C@H](CC(O)=O)C(O)=O 873 0.945 976 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 0.7
CARNOSINE MSI1 Regular 0.639 227.1138 [M+H]+ 20 2.438 2448134 0.979 Carnosine (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid Carnosine HMDB0000033 HMDB C9H14N4O3 CQOVPNPJLQNMDC-ZETCQYMHSA-N NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O 812 0.852 903 959 NIST17 MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 0.98
SEBACIC ACID MSI1 InSource 1.372 185.0917 [M+H-H2O]+ 20 3.32 809254 0.471 Sebacic acid decanedioic acid Sebacic acid HMDB0000792 HMDB C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N OC(=O)CCCCCCCCC(O)=O 472 0.739 574 962 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.95
N(5)-ETHYL-L-GLUTAMINE MSI1 InSource 0.485 275.1238 [M+H]+ 40 1.624 1996876 0.976 L-Theanine (2S)-2-amino-4-(ethylcarbamoyl)butanoic acid N(5)-ethyl-L-glutamine HMDB0034365 HMDB C7H14N2O3 DATAGRPVKZEWHA-YFKPBYRVSA-N CCNC(=O)CC[C@H](N)C(O)=O 367 0.665 881 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives 1.15
CREATININE MSI1 Regular 0.739 227.125 [2M+H]+ 20 0.062 5200586 0.903 Creatinine 2-imino-1-methylimidazolidin-4-one Creatinine HMDB0000562 HMDB C4H7N3O DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(=O)NC1=N 595 0.939 979 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 1.08
ISOHYODEOXYCHOLIC ACID MSI1 InSource 5.955 392.3157 [M+H-2H2O]+ 40 3.193 44530581 0.847 Isohyodeoxycholic acid (4R)-4-[(1S,2R,5S,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid Isohyodeoxycholic acid HMDB0000664 HMDB C24H40O4 DGABKXLVXPYZII-MMTMODRTSA-N [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](O)[C@]2([H])C[C@@H](O)CC[C@]12C 969 0.909 973 984 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 6.8
GLY-LEU MSI1 Regular 1.687 189.1233 [M+H]+ 20 1.292 28115710 0.994 Glycylleucine (2S)-2-(2-aminoacetamido)-4-methylpentanoic acid Gly-Leu HMDB0000759 HMDB C8H16N2O3 DKEXFJVMVGETOO-LURJTMIESA-N CC(C)C[C@H](NC(=O)CN)C(O)=O 782 0.754 941 985 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.41
5-HYDROXYINDOLEACETIC ACID MSI1 Regular 1.095 192.0644 [M+H]+ 20 0.377 2278600 0.972 5-Hydroxyindoleacetic acid 2-(5-hydroxy-1H-indol-3-yl)acetic acid 5-Hydroxyindoleacetic acid HMDB0000763 HMDB C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N OC(=O)CC1=CNC2=CC=C(O)C=C12 391 0.906 906 928 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indole-3-acetic acid derivatives 2.3
TYRAMINE MSI1 Regular 2.089 138.0909 [M+H]+ 20 1.112 601858 0.908 Tyramine 4-(2-aminoethyl)phenol Tyramine HMDB0000306 HMDB C8H11NO DZGWFCGJZKJUFP-UHFFFAOYSA-N NCCC1=CC=C(O)C=C1 762 0.775 945 991 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 2.72
N-ACETYLTRYPTOPHAN MSI1 Regular 2.588 247.1078 [M+H]+ 20 2.651 2401538 0.625 N-acetyltryptophan N-acetyltryptophan CHEBI:70976 ChEBI C13H14N2O3 DZTHIGRZJZPRDV-UHFFFAOYSA-N CC(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O 872 0.875 888 976 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.93
SORBITOL MSI1 InSource 0.722 129.0484 [M+H-3H2O]+ 20 2.568 413127 0.727 Sorbitol (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol Sorbitol HMDB0000247 HMDB C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 522 0.695 630 881 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 1.01
XANTHURENIC ACID MSI1 Regular 0.736 206.0448 [M+H]+ 40 1.866 9245025 0.976 Xanthurenic acid 4,8-dihydroxyquinoline-2-carboxylic acid Xanthurenic acid HMDB0000881 HMDB C10H7NO4 FBZONXHGGPHHIY-UHFFFAOYSA-N OC(=O)C1=NC2=C(O)C=CC=C2C(O)=C1 884 0.795 906 917 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 1.73
HYPOXANTHINE MSI1 Regular 0.786 137.0457 [M+H]+ 80 1.717 9102185 0.973 Hypoxanthine 7H-purin-6-ol Hypoxanthine HMDB0000157 HMDB C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N OC1=NC=NC2=C1NC=N2 969 0.871 970 979 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 1.1
METHIONINE MSI1 Regular 0.825 133.0313 [M+H-NH3]+ 20 1.778 21230861 0.984 L-Methionine (2S)-2-amino-4-(methylsulfanyl)butanoic acid Methionine HMDB0000696 HMDB C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N CSCC[C@H](N)C(O)=O 933 0.98 975 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 1.2
3-METHYLADENINE MSI1 Regular 1.169 150.0773 [M+H]+ 80 2.928 627383 0.905 3-Methyladenine 3-methyl-3H-purin-6-amine 3-Methyladenine HMDB0011600 HMDB C6H7N5 FSASIHFSFGAIJM-UHFFFAOYSA-N CN1C=NC(N)=C2N=CN=C12 609 0.753 757 808 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 2
GALACTOSAMINE MSI1 Regular 0.645 162.0759 [M+H-H2O]+ 20 3.317 4664580 0.798 aldehydo-D-glucosamine 2-amino-2-deoxy-aldehydo-D-glucose Galactosamine CHEBI:20993 ChEBI C6H13NO5 FZHXIRIBWMQPQF-SLPGGIOYSA-N [H]C(=O)[C@H](N)[C@@H](O)[C@H](O)[C@H](O)CO 701 0.789 723 860 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 0.99
ADENINE MSI1 Regular 1.506 136.0619 [M+H]+ 40 2.178 194070 0.874 Adenine 7H-purin-6-amine Adenine HMDB0000034 HMDB C5H5N5 GFFGJBXGBJISGV-UHFFFAOYSA-N NC1=C2NC=NC2=NC=N1 507 0.782 817 978 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 1.54
GLYCOURSODEOXYCHOLIC ACID MSI1 Regular 5.889 432.3096 [M+H-H2O]+ 20 3.511 5710879 0.917 Glycoursodeoxycholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanamido]acetic acid Glycoursodeoxycholic acid HMDB0000708 HMDB C26H43NO5 GHCZAUBVMUEKKP-XROMFQGDSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCC(O)=O 849 0.838 906 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 7.41
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID MSI1 Regular 1.103 220.1178 [M+H]+ 20 2.473 35890764 0.971 D-pantothenic acid 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoic acid 988 PubChem C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N CC(C)(CO)C(C(=O)NCCC(=O)O)O 975 0.939 980 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 1.51
2,6-DIAMMONIOPIMELATE MSI1 Regular 0.649 128.0702 [M+H-CH5O2N]+ 20 1.769 4521911 0.955 2,6-bis(azaniumyl)heptanedioate 2,6-diammoniopimelate 53448507 PubChem C7H14N2O4 GMKMEZVLHJARHF-UHFFFAOYSA-N C(CC(C(=O)[O-])[NH3+])CC(C(=O)[O-])[NH3+] 535 0.678 721 837 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 0.89
(2S)-1-ACETYLPYRROLIDINE-2-CARBOXYLIC ACID MSI1 InSource 1.18 286.1399 [M+H]+ 20 1.104 43938405 0.973 N-Acetylproline (2S)-1-acetylpyrrolidine-2-carboxylic acid HMDB0094701 HMDB C7H11NO3 GNMSLDIYJOSUSW-LURJTMIESA-N [H][C@]1(CCCN1C(C)=O)C(O)=O 679 0.738 958 989 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 1.38
3-INDOLEPROPIONIC ACID MSI1 Regular 2.602 190.086 [M+H]+ 20 0.871 21331351 0.976 Indole-3-propionic acid 3-(1H-indol-3-yl)propanoic acid 3-Indolepropionic acid HMDB0002302 HMDB C11H11NO2 GOLXRNDWAUTYKT-UHFFFAOYSA-N OC(=O)CCC1=CNC2=CC=CC=C12 734 0.977 991 992 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 3.35
TREHALOSE MSI1 Regular 0.612 360.1502 [M+NH4]+ 20 2.031 42469073 0.991 Trehalose (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol Trehalose HMDB0000975 HMDB C12H22O11 HDTRYLNUVZCQOY-LIZSDCNHSA-N OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 902 0.796 926 963 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1.03
ARABITOL MSI1 InSource 0.64 117.0736 [M+H-2H2O]+ 20 1.878 1072815 0.732 D-Arabitol (2R,4R)-pentane-1,2,3,4,5-pentol Arabitol HMDB0000568 HMDB C5H12O5 HEBKCHPVOIAQTA-QWWZWVQMSA-N OC[C@@H](O)C(O)[C@H](O)CO 309 0.861 422 965 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar alcohols 1
HISTIDINE MSI1 Regular 1.034 156.0762 [M+H]+ 20 1.339 442127 0.692 L-Histidine (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid Histidine HMDB0000177 HMDB C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@@H](CC1=CN=CN1)C(O)=O 718 0.781 937 993 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 0.82
DILTIAZEM MSI1 Regular 7.536 415.1685 [M+H]+ 40 1.388 2220318335 0.978 Diltiazem (2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate Diltiazem HMDB0014487 HMDB C22H26N2O4S HSUGRBWQSSZJOP-RTWAWAEBSA-N COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O 915 0.816 969 975 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines NA Benzothiazepines 7.39
3-ETHYL 5-METHYL 2-[(2-AMINOETHOXY)METHYL]-4-(2-CHLOROPHENYL)-6-METHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE MSI1 InSource 7.394 350.1154 [M+H-NH3]+ 40 4.441 4670785 0.993 Amlodipine 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate HMDB0005018 HMDB C20H25ClN2O5 HTIQEAQVCYTUBX-UHFFFAOYSA-N CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC 690 0.795 786 847 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Dihydropyridinecarboxylic acids and derivatives 6.82
PIPECOLIC ACID MSI1 Regular 0.725 130.086 [M+H]+ 20 0.502 33861503 0.97 L-Pipecolic acid (2S)-piperidine-2-carboxylic acid Pipecolic acid HMDB0000716 HMDB C6H11NO2 HXEACLLIILLPRG-YFKPBYRVSA-N OC(=O)[C@@H]1CCCCN1 599 0.903 985 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 1.25
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE MSI1 InSource 0.73 171.0764 [M+H]+ 40 1.58 33680265 0.956 3-methylhistidine zwitterion 2-azaniumyl-3-(1-methyl-1H-imidazol-5-yl)propanoate CHEBI:133609 ChEBI C7H11N3O2 JDHILDINMRGULE-UHFFFAOYSA-N [O-]C(=O)C([NH3+])CC=1N(C=NC1)C 843 0.805 965 972 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 1.13
ALPHA-N-PHENYLACETYLGLUTAMINE MSI1 Regular 2.186 265.1184 [M+H]+ 20 1.391 117611977 0.972 Phenylacetylglutamine (2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid Alpha-N-Phenylacetylglutamine HMDB0006344 HMDB C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 968 0.845 983 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 2.25
5-AMINOPENTANOIC ACID MSI1 Regular 0.581 118.0858 [M+H]+ 20 1.941 5344214 0.978 5-Aminopentanoic acid 5-aminopentanoic acid 5-Aminopentanoic acid HMDB0003355 HMDB C5H11NO2 JJMDCOVWQOJGCB-UHFFFAOYSA-N NCCCCC(O)=O 949 0.967 979 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Delta amino acids and derivatives 0.88
PENCICLOVIR MSI1 InSource 1.232 296.099 [M+H]+ 40 2.824 1243356 0.827 Penciclovir 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one Penciclovir HMDB0014444 HMDB C10H15N5O3 JNTOCHDNEULJHD-UHFFFAOYSA-N NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2 753 0.717 822 975 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 1.5
UREIDOPROPIONIC ACID MSI1 Regular 0.523 115.0499 [M+H-H2O]+ 20 2.425 1505456 0.939 Ureidopropionic acid 3-(carbamoylamino)propanoic acid Ureidopropionic acid HMDB0000026 HMDB C4H8N2O3 JSJWCHRYRHKBBW-UHFFFAOYSA-N NC(=O)NCCC(O)=O 879 0.71 906 993 NIST17 MSMS Organic compounds Organic acids and derivatives Organic carbonic acids and derivatives Ureas Ureas 0.77
2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID MSI1 Regular 0.885 165.0542 [M+H-H2O]+ 20 1.549 182435339 0.972 Hydroxyphenyllactic acid 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid HMDB0000755 HMDB C9H10O4 JVGVDSSUAVXRDY-UHFFFAOYSA-N OC(CC1=CC=C(O)C=C1)C(O)=O 976 0.91 982 990 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.76
LYSINE MSI1 Regular 0.629 147.1123 [M+H]+ 20 0.898 5983631 0.957 L-Lysine (2S)-2,6-diaminohexanoic acid Lysine HMDB0000182 HMDB C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N NCCCC[C@H](N)C(O)=O 869 0.857 965 996 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 0.9
DAMP MSI1 InSource 0.796 332.0777 [M+H]+ 20 0.563 462925 0.901 Deoxyadenosine monophosphate {[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid dAMP HMDB0000905 HMDB C10H14N5O6P KHWCHTKSEGGWEX-RRKCRQDMSA-N NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1 558 0.783 977 989 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine deoxyribonucleotides Purine 2'-deoxyribonucleoside monophosphates 0.89
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID MSI1 Regular 0.492 172.0604 [M+H-NH3]+ 20 1.414 3983658 0.962 Aceglutamide (2S)-4-carbamoyl-2-acetamidobutanoic acid DB04167 DrugBank C7H12N2O4 KSMRODHGGIIXDV-YFKPBYRVSA-N CC(=O)N[C@@H](CCC(N)=O)C(O)=O 807 0.7 943 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamine and derivatives 1.05
BENZAMIDE MSI1 Regular 3.179 188.107 [M+H-C14H18F3N3O3]+ 80 3.567 1162179 0.727 Benzamide benzamide Benzamide HMDB0004461 HMDB C7H7NO KXDAEFPNCMNJSK-UHFFFAOYSA-N NC(=O)C1=CC=CC=C1 408 0.65 608 650 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 2.49
DEOXYCHOLIC ACID MSI1 Regular 7.792 785.592 [2M+H]+ 20 0.93 62157260 0.977 Deoxycholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid Deoxycholic acid HMDB0000626 HMDB C24H40O4 KXGVEGMKQFWNSR-LLQZFEROSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O 648 0.676 906 920 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 6.77
APIGENIN MSI1 Regular 4.395 271.0602 [M+H]+ 80 2.852 2871780 0.96 Apigenin 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one Apigenin HMDB0002124 HMDB C15H10O5 KZNIFHPLKGYRTM-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 930 0.884 950 980 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavones Flavones 3.8
2-AMINO-3-METHYLBUTANOIC ACID MSI1 Regular 0.708 118.0859 [M+H]+ 20 0.458 54840172 0.973 2-Amino-3-methylbutanoic acid LMFA01100046 LipidMaps C5H11NO2 KZSNJWFQEVHDMF-UHFFFAOYSA-N C(O)(=O)C(C(C)C)N 585 0.653 968 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Valine and derivatives 0.97
TETRAHYDROCURCUMIN MSI1 Regular 5.992 355.1543 [M+H-H2O]+ 20 1.214 12216314 0.936 Tetrahydrocurcumin 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione Tetrahydrocurcumin HMDB0005789 HMDB C21H24O6 LBTVHXHERHESKG-UHFFFAOYSA-N COC1=CC(CCC(=O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O 992 0.86 995 997 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 6.41
DIMETHYLBENZIMIDAZOLE MSI1 Regular 5.015 147.0916 [M+H]+ 80 1.918 1591472 0.931 Dimethylbenzimidazole 5,6-dimethyl-1H-1,3-benzodiazole Dimethylbenzimidazole HMDB0003701 HMDB C9H10N2 LJUQGASMPRMWIW-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N=CN2 821 0.82 927 927 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 5.03
QUINALDIC ACID MSI1 Regular 2.538 174.0545 [M+H]+ 20 0.642 3121255 1 Quinaldic acid quinoline-2-carboxylic acid Quinaldic acid HMDB0000842 HMDB C10H7NO2 LOAUVZALPPNFOQ-UHFFFAOYSA-N OC(=O)C1=NC2=C(C=CC=C2)C=C1 485 0.929 819 824 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.53
UROCANIC ACID MSI1 InSource 0.694 255.0977 [M+H]+ 40 1.54 12322838 0.981 Urocanic acid (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid Urocanic acid HMDB0000301 HMDB C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N OC(=O)C=CC1=CNC=N1 785 0.859 971 996 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 0.98
PYRIDOXINE MSI1 Regular 1.422 152.0703 [M+H-H2O]+ 20 1.503 24015069 0.945 Pyridoxine 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol Pyridoxine HMDB0000239 HMDB C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N CC1=C(O)C(CO)=C(CO)C=N1 526 0.766 861 997 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Pyridoxines 1.6
TRAUMATIC ACID MSI1 Regular 2.197 165.127 [M+H-CH4O3]+ 20 2.646 9103650 0.974 Traumatic acid (2E)-dodec-2-enedioic acid Traumatic acid HMDB0000933 HMDB C12H20O4 MAZWDMBCPDUFDJ-VQHVLOKHSA-N OC(=O)CCCCCCCCC=CC(O)=O 943 0.902 945 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.58
TRYPTOPHANOL MSI1 Regular 4.253 162.0913 [M+H]+ 40 3 315822 0.867 Tryptophanol 2-(1H-indol-3-yl)ethan-1-ol Tryptophanol HMDB0003447 HMDB C10H11NO MBBOMCVGYCRMEA-UHFFFAOYSA-N OCCC1=CNC2=CC=CC=C12 781 0.793 870 917 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 3.79
(2R,3R,4R,5S)-6-(METHYLAMINO)HEXANE-1,2,3,4,5-PENTOL MSI1 Regular 0.735 196.118 [M+H]+ 40 3.283 182037 0.943 Meglumine (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol HMDB0240291 HMDB C7H17NO5 MBBZMMPHUWSWHV-BDVNFPICSA-N CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 200 0.668 458 828 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 1.31
DHA MSI1 Regular 9.972 329.248 [M+H]+ 40 3.174 380356 0.882 Docosahexaenoic acid (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid DHA HMDB0002183 HMDB C22H32O2 MBMBGCFOFBJSGT-KUBAVDMBSA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC(O)=O 653 0.751 811 932 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very long-chain fatty acids 11.24
6-HYDROXY-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-HYDROXY-3-KETO-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)-3,7,12,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15,17-NONAENYL]-2,4,4-TRIMETHYL-CYCLOHEX-2-EN-1-ONE MSI1 Regular 12.419 597.3935 [M+H]+ 40 3.624 351504 0.801 3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-3-keto-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one 5368397 PubChem C40H52O4 MQZIGYBFDRPAKN-QISQUURKSA-N CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)O)C)C)C)/C)/C 485 0.716 709 811 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Carotenoids 12.6
N-ACETYLSEROTONIN MSI1 Regular 2.858 219.1126 [M+H]+ 20 1.258 796524 0.938 N-Acetylserotonin N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide N-Acetylserotonin HMDB0001238 HMDB C12H14N2O2 MVAWJSIDNICKHF-UHFFFAOYSA-N CC(=O)NCCC1=CNC2=C1C=C(O)C=C2 492 0.69 928 999 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Hydroxyindoles 3.34
PIPERINE MSI1 Regular 7.116 286.1438 [M+H]+ 40 1.152 153582384 0.968 Piperine (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one Piperine HMDB0029377 HMDB C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N O=C(C=CC=CC1=CC2=C(OCO2)C=C1)N1CCCCC1 753 0.782 944 960 MONA Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 6.72
ANSERINE MSI1 Regular 0.689 241.1293 [M+H]+ 40 2.309 5971137 0.988 Anserine (2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid Anserine HMDB0000194 HMDB C10H16N4O3 MYYIAHXIVFADCU-QMMMGPOBSA-N CN1C=NC=C1C[C@H](NC(=O)CCN)C(O)=O 704 0.714 823 891 MONA Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 1.23
4-[2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL]-2-(HYDROXYMETHYL)PHENOL MSI1 Regular 3.441 240.159 [M+H]+ 20 0.978 8087618 0.935 Salbutamol 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol HMDB0001937 HMDB C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1 807 0.893 973 978 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzyl alcohols Benzyl alcohols 3.67
PYRIDOXAMINE MSI1 Regular 1.51 169.0968 [M+H]+ 20 0.858 37841816 0.931 Pyridoxamine 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol Pyridoxamine HMDB0001431 HMDB C8H12N2O2 NHZMQXZHNVQTQA-UHFFFAOYSA-N CC1=C(O)C(CN)=C(CO)C=N1 760 0.876 940 944 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxamines Pyridoxamine 5'-phosphates 1.56
GUANOSINE MSI1 Regular 1.53 152.0565 [M+H-C5H8O4]+ 80 2.832 2165968 0.688 Guanosine 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one Guanosine HMDB0000133 HMDB C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 331 0.662 450 972 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.54
5-OXO-D-PROLINE MSI1 Regular 0.475 130.0494 [M+H]+ 20 0.382 21837618 0.95 5-oxo-D-proline 5-oxo-D-proline CHEBI:16924 ChEBI C5H7NO3 ODHCTXKNWHHXJC-GSVOUGTGSA-N OC(=O)[C@H]1CCC(=O)N1 593 0.82 977 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 0.76
ARGININE MSI1 Regular 0.637 175.1187 [M+H]+ 20 2.72 6338584 0.88 L-Arginine (2S)-2-amino-5-carbamimidamidopentanoic acid Arginine HMDB0000517 HMDB C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N N[C@@H](CCCNC(N)=N)C(O)=O 561 0.736 687 983 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 1
ADENOSINE MSI1 Regular 2.058 268.104 [M+H]+ 40 2.678 477717 0.856 Adenosine (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol Adenosine HMDB0000050 HMDB C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 687 0.695 814 951 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.58
DEOXYADENOSINE MSI1 Regular 2.181 252.1086 [M+H]+ 20 0.737 3696868 0.799 Deoxyadenosine (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol Deoxyadenosine HMDB0000101 HMDB C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1 652 0.81 978 996 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 1.72
PYRROLIDIN-1-IUM-2-CARBOXYLATE MSI1 Regular 0.714 116.0702 [M+H]+ 20 0.462 55794574 0.979 pyrrolidin-1-ium-2-carboxylate pyrrolidin-1-ium-2-carboxylate 25246272 PubChem C5H9NO2 ONIBWKKTOPOVIA-UHFFFAOYSA-N C1CC([NH2+]C1)C(=O)[O-] 598 0.912 983 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 0.73
N-ACETYLASPARTIC ACID MSI1 Regular 0.483 158.0448 [M+H-H2O]+ 20 2.171 1269070 0.905 N-Acetyl-L-aspartic acid (2S)-2-acetamidobutanedioic acid N-Acetylaspartic acid HMDB0000812 HMDB C6H9NO5 OTCCIMWXFLJLIA-BYPYZUCNSA-N CC(=O)N[C@@H](CC(O)=O)C(O)=O 692 0.761 831 998 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aspartic acid and derivatives 0.78
N-[(2S,3R,4R,5R,6R)-2,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-3-YL]ACETAMIDE MSI1 Regular 0.686 204.0861 [M+H-H2O]+ 20 2.53 2424393 0.856 N-Acetylgalactosamine N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide HMDB0000212 HMDB C8H15NO6 OVRNDRQMDRJTHS-CBQIKETKSA-N CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 788 0.73 739 790 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-acyl-alpha-hexosamines 1.27
CARNITINE MSI1 Regular 0.571 162.1121 [M+H]+ 20 1.882 866966 0.619 Carnitine 288 PubChem C7H15NO3 PHIQHXFUZVPYII-UHFFFAOYSA-N C[N+](C)(C)CC(CC(=O)[O-])O 618 0.765 832 998 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Carnitines 1.36
QUINOLIN-4-OL MSI1 Regular 2.803 146.0599 [M+H]+ 40 2.391 83119 0.783 quinolin-4-ol quinolin-4-ol CHEBI:15815 ChEBI C9H7NO PMZDQRJGMBOQBF-UHFFFAOYSA-N Oc1ccnc2ccccc12 396 0.652 712 802 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 3.66
NICOTINIC ACID MSI1 Regular 0.763 124.0391 [M+H]+ 80 1.992 31271476 0.979 Nicotinic acid pyridine-3-carboxylic acid Nicotinic acid HMDB0001488 HMDB C6H5NO2 PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)C1=CN=CC=C1 934 0.855 964 970 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1.13
DIMETHYL[1-(10H-PHENOTHIAZIN-10-YL)PROPAN-2-YL]AMINE MSI1 Regular 8.739 285.1416 [M+H]+ 20 0.982 13696953 0.97 Promethazine dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine HMDB0015202 HMDB C17H20N2S PWWVAXIEGOYWEE-UHFFFAOYSA-N CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C 849 0.935 971 978 MONA Organic compounds Organoheterocyclic compounds Benzothiazines Phenothiazines Phenothiazines 8.21
PILOCARPINE MSI1 InSource 3.979 137.1072 [M+H]+ 80 2.315 3754673 0.939 Pilocarpine (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one Pilocarpine HMDB0015217 HMDB C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 815 0.798 899 921 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 4.41
4-(2-AMINO-1-HYDROXYETHYL)PHENOL MSI1 Regular 0.924 119.0487 [M+H-H5ON]+ 20 1.318 1456198 0.96 octopamine 4-(2-amino-1-hydroxyethyl)phenol CHEBI:17134 ChEBI C8H11NO2 QHGUCRYDKWKLMG-UHFFFAOYSA-N NCC(O)c1ccc(O)cc1 502 0.676 863 999 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 2.13
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI1 Regular 2.132 205.0969 [M+H]+ 20 1.334 164890167 0.98 (±)-Tryptophan 2-amino-3-(1H-indol-3-yl)propanoic acid HMDB0030396 HMDB C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N NC(CC1=CNC2=C1C=CC=C2)C(O)=O 965 0.839 984 997 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.56
PARAXANTHINE MSI1 Regular 2.082 181.0719 [M+H]+ 40 1.684 8711653 0.968 Paraxanthine 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Paraxanthine HMDB0001860 HMDB C7H8N4O2 QUNWUDVFRNGTCO-UHFFFAOYSA-N CN1C=NC2=C1C(=O)N(C)C(=O)N2 681 0.824 871 988 MONA Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.15
PYRIDOXAL MSI1 Regular 1.165 168.0652 [M+H]+ 20 0.88 5817502 0.959 Pyridoxal 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde Pyridoxal HMDB0001545 HMDB C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N CC1=NC=C(CO)C(C=O)=C1O 901 0.992 992 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridine carboxaldehydes Pyridoxals and derivatives 1.49
GLYCOCHOLIC ACID MSI1 InSource 6.626 466.3162 [M+H-H2O]+ 20 1.598 1119954436 0.976 Glycocholic Acid N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-glycine Glycocholic Acid LMST05030001 LipidMaps C26H43NO6 RFDAIACWWDREDC-FRVQLJSFSA-N [C@]12([C@](C[C@@H]([C@]3([C@]1(CC[C@@]3([C@](CCC(=O)NCC(=O)O)([H])C)[H])[H])C)O)([C@@]4([C@](C[C@H]2O)(C[C@@H](CC4)O)[H])C)[H])[H] 874 0.744 916 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 6.01
CITRULLINE MSI1 Regular 0.549 159.0764 [M+H-NH3]+ 20 1.872 923086 0.761 Citrulline (2S)-2-amino-5-(carbamoylamino)pentanoic acid Citrulline HMDB0000904 HMDB C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N N[C@@H](CCCNC(N)=O)C(O)=O 821 0.789 908 977 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 1.02
(2S)-1-[6-AZANYL-2-[[(2S)-1-OXIDANYL-1-OXIDANYLIDENE-4-PHENYL-BUTAN-2-YL]AMINO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI1 Regular 2.589 406.2333 [M+H]+ 40 1.099 73538396 0.974 (2S)-1-[6-Amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (2S)-1-[6-azanyl-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid 69862941 PubChem C21H31N3O5 RLAWWYSOJDYHDC-FQECFTEESA-N C1C[C@H](N(C1)C(=O)C(CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O 793 0.716 962 971 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.47
CHENODEOXYCHOLIC ACID MSI1 Regular 7.471 339.2683 [M+H-3H2O]+ 40 3.618 779549 0.82 Chenodeoxycholic acid (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid Chenodeoxycholic Acid HMDB0000518 HMDB C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O 867 0.86 907 948 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 6.7
(3S,4R,5R)-1,4,5,6-TETRAHYDROXY-3-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXAN-2-ONE MSI1 InSource 0.747 342.1393 [M+H-3H2O]+ 20 2.65 12675001 0.991 Turanose (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one HMDB0011740 HMDB C12H22O11 RULSWEULPANCDV-PIXUTMIVSA-N OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO 788 0.726 827 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.09
PALMITELAIDIC ACID MSI1 Regular 9.655 255.232 [M+H]+ 20 3.449 2660195 0.965 Palmitelaidic acid (9E)-hexadec-9-enoic acid Palmitelaidic Acid HMDB0012328 HMDB C16H30O2 SECPZKHBENQXJG-BQYQJAHWSA-N CCCCCCC=CCCCCCCCC(O)=O 917 0.879 915 971 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.02
AMINOCAPROIC ACID MSI1 InSource 1.018 160.0968 [M+H-H2O]+ 40 2.644 1985742 0.987 Aminocaproic acid 6-aminohexanoic acid Aminocaproic acid HMDB0001901 HMDB C6H13NO2 SLXKOJJOQWFEFD-UHFFFAOYSA-N NCCCCCC(O)=O 788 0.78 828 872 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.2
GLY-VAL MSI1 InSource 1.019 175.1438 [M+H]+ 20 1.947 3186448 0.511 Gly-Val CHEBI:73922 ChEBI C7H14N2O3 STKYPAFSDFAEPH-LURJTMIESA-N CC(C)[C@H](NC(=O)CN)C(O)=O 540 0.72 710 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.16
SN-GLYCERO-3-PHOSPHOCHOLINE MSI1 Regular 0.563 258.1112 [M+H]+ 20 1.067 484980 0.98 SN-glycero-3-phosphocholine [(2R)-2,3-dihydroxypropyl] 2-(trimethylammonio)ethyl phosphate sn-glycero-3-phosphocholine 657272 PubChem C8H20NO6P SUHOQUVVVLNYQR-MRVPVSSYSA-N C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O 797 0.914 960 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines 2.06
3-METHYL-HEXANEDIOIC ACID MSI1 Regular 0.533 143.0701 [M+H-H2O]+ 20 2.175 247084 0.908 3-methyl-adipic acid 3-methyl-hexanedioic acid LMFA01170095 LipidMaps C7H12O4 SYEOWUNSTUDKGM-UHFFFAOYSA-N C(CC(CCC(O)=O)C)(O)=O 493 0.685 714 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.06
DODECANEDIOIC ACID MSI1 Regular 2.729 213.1486 [M+H-H2O]+ 20 2.775 17989843 0.993 Dodecanedioic acid dodecanedioic acid Dodecanedioic acid HMDB0000623 HMDB C12H22O4 TVIDDXQYHWJXFK-UHFFFAOYSA-N OC(=O)CCCCCCCCCCC(O)=O 926 0.877 938 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.8
ISONICOTINIC ACID MSI1 Regular 0.904 124.0389 [M+H]+ 20 0.87 1134139 0.304 Isonicotinic acid pyridine-4-carboxylic acid Isonicotinic acid HMDB0060665 HMDB C6H5NO2 TWBYWOBDOCUKOW-UHFFFAOYSA-N OC(=O)C1=CC=NC=C1 371 0.838 585 991 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1.23
SUBERIC ACID MSI1 Regular 0.551 157.0858 [M+H-H2O]+ 20 1.612 920622 0.938 Suberic acid octanedioic acid Suberic acid HMDB0000893 HMDB C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N OC(=O)CCCCCCC(O)=O 781 0.813 941 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.55
GENISTEIN MSI1 Regular 4.155 271.0601 [M+H]+ 40 3.068 17421577 0.968 Genistein 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one Genistein HMDB0003217 HMDB C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 929 0.878 956 965 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 3.96
INOSINE MSI1 Regular 1.249 269.0883 [M+H]+ 40 2.06 6601538 0.727 Inosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one Inosine HMDB0000195 HMDB C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O 829 0.741 910 961 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 1.56
CYTIDINE MSI1 Regular 1.187 112.0504 [M+H-C5H8O4]+ 40 1.232 1884616 0.972 Cytidine 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one Cytidine HMDB0000089 HMDB C9H13N3O5 UHDGCWIWMRVCDJ-XVFCMESISA-N NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 810 0.925 989 989 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides NA Pyrimidine nucleosides 1.29
COTININE MSI1 Regular 2.966 177.1021 [M+H]+ 80 1.103 44212639 0.96 COTININE (FREE) Cotinine 854019 PubChem C10H12N2O UIKROCXWUNQSPJ-VIFPVBQESA-N CN1C(CCC1=O)C2=CN=CC=C2 835 0.817 943 963 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 3.8
HOMOSERINE MSI1 Regular 0.843 102.0546 [M+H-H2O]+ 20 1.515 1860703 0.888 L-Homoserine (2S)-2-amino-4-hydroxybutanoic acid Homoserine HMDB0000719 HMDB C4H9NO3 UKAUYVFTDYCKQA-VKHMYHEASA-N N[C@@H](CCO)C(O)=O 873 0.815 952 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 0.83
RANITIDINE MSI1 Regular 4.426 315.1487 [M+H]+ 20 2.458 816609 0.972 Ranitidine dimethyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine Ranitidine HMDB0001930 HMDB C13H22N4O3S VMXUWOKSQNHOCA-UKTHLTGXSA-N CNC(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O 891 0.888 939 960 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.72
3-ACETYLOXY-2-AZANIUMYL-PROPANOATE MSI1 Regular 0.51 130.0494 [M+H-H2O]+ 20 0.806 6771787 0.731 3-acetoxy-2-ammonio-propionate 3-acetyloxy-2-azaniumyl-propanoate 25245438 PubChem C5H9NO4 VZXPDPZARILFQX-UHFFFAOYSA-N CC(=O)OCC(C(=O)[O-])[NH3+] 401 0.792 931 975 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 1.02
TAUROCHOLIC ACID MSI1 InSource 6.629 533.3253 [M+H]+ 20 1.16 21553154 0.975 Taurocholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid Taurocholic acid HMDB0000036 HMDB C26H45NO7S WBWWGRHZICKQGZ-HZAMXZRMSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O 773 0.859 930 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 6.19
2,6-PYRIDINEDICARBOXYLIC ACID MSI1 InSource 0.794 167.045 [M+H]+ 40 2.048 6147231 0.943 2,6-Pyridinedicarboxylic acid pyridine-2,6-dicarboxylic acid 2,6-Pyridinedicarboxylic acid HMDB0033161 HMDB C7H5NO4 WJJMNDUMQPNECX-UHFFFAOYSA-N OC(=O)C1=CC=CC(=N1)C(O)=O 732 0.726 825 850 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 0.9
PIMELIC ACID MSI1 Regular 0.544 143.0698 [M+H-H2O]+ 20 1.889 10071423 0.97 Pimelic acid heptanedioic acid Pimelic acid HMDB0000857 HMDB C7H12O4 WLJVNTCWHIRURA-UHFFFAOYSA-N OC(=O)CCCCCC(O)=O 573 0.813 782 871 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 0.98
ESCITALOPRAM MSI1 Regular 6.778 325.1711 [M+H]+ 40 2.915 48883904 0.969 Escitalopram (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile Escitalopram HMDB0005028 HMDB C20H21FN2O WSEQXVZVJXJVFP-FQEVSTJZSA-N CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 853 0.823 932 938 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Phenylbutylamines 7.04
METHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI1 Regular 12.577 295.2633 [M+H]+ 20 3.746 1586078 0.904 Methyl linoleate methyl (9Z,12Z)-octadeca-9,12-dienoate HMDB0034381 HMDB C19H34O2 WTTJVINHCBCLGX-NQLNTKRDSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OC 909 0.92 928 976 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11.29
TRIGONELLINE MSI1 Regular 0.636 138.0549 [M+H]+ 40 2.382 1678193 1 Trigonelline 1-methylpyridin-1-ium-3-carboxylate Trigonelline HMDB0000875 HMDB C7H7NO2 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C([O-])=O 777 0.802 861 872 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 1.53
2-(ACETYLAMMONIO)-4-METHYL-VALERATE MSI1 Regular 2.431 128.1065 [M+H-CH2O2]+ 20 1.805 1475238 0.97 AC1NQZOF 2-(acetylammonio)-4-methyl-valerate 5231552 PubChem C8H15NO3 WXNXCEHXYPACJF-UHFFFAOYSA-N CC(C)CC(C(=O)[O-])[NH2+]C(=O)C 512 0.864 868 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 1.39
GLY-TYR MSI1 Regular 1.125 239.1026 [M+H]+ 40 2.98 819030 0.596 Glycyltyrosine (2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanoic acid Gly-Tyr HMDB0028853 HMDB C11H14N2O4 XBGGUPMXALFZOT-VIFPVBQESA-N NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 625 0.679 792 949 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.7
2-AMINO-6-UREIDO-HEXANOIC ACID MSI1 Regular 0.882 173.0916 [M+H-NH3]+ 20 3.219 627228 0.56 2-Amino-6-ureidohexanoic acid 2-amino-6-ureido-hexanoic acid 231356 PubChem C7H15N3O3 XIGSAGMEBXLVJJ-UHFFFAOYSA-N C(CCNC(=O)N)CC(C(=O)O)N 521 0.655 688 944 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 1.1
TAURINE MSI1 Regular 0.54 126.0214 [M+H]+ 20 0.845 2735474 0.86 Taurine 2-aminoethane-1-sulfonic acid Taurine HMDB0000251 HMDB C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(O)(=O)=O 601 0.931 964 998 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 0.99
FAMOTIDINE MSI1 Regular 2.755 338.0523 [M+H]+ 20 0.825 28909530 0.965 Famotidine 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide Famotidine HMDB0001919 HMDB C8H15N7O2S3 XUFQPHANEAPEMJ-UHFFFAOYSA-N NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1 966 0.782 980 980 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 2,4-disubstituted thiazoles 2.65
N-ACETYLMETHIONINE MSI1 InSource 1.518 192.0763 [M+H]+ 20 2.47 1075997 0.924 N-acetyl-L-methionine N-acetyl-L-methionine N-acetylmethionine CHEBI:21557 ChEBI C7H13NO3S XUYPXLNMDZIRQH-LURJTMIESA-N CSCC[C@H](NC(C)=O)C(O)=O 850 0.898 904 972 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Methionine and derivatives 1.58
(1R,2R,4AS,8AS)-1-[(3R)-3-HYDROXY-3-METHYLPENT-4-EN-1-YL]-2,5,5,8A-TETRAMETHYLDECAHYDRONAPHTHALEN-2-OL LABD-14-ENE-8,13-DIOL MSI1 InSource 9.65 484.3267 [M+H-2H2O]+ 20 3.342 4605266 0.983 sclareol (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol LMPR0104030010 LipidMaps C20H36O2 XVULBTBTFGYVRC-HHUCQEJWSA-N C1CC[C@@]2([C@@H](CC[C@@](C=C)(C)O)[C@@](CC[C@@]2([H])C1(C)C)(O)C)C 937 0.9 940 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 9.89
BIOTIN MSI1 Regular 1.701 245.0951 [M+H]+ 20 0.614 19690566 0.978 Biotin 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid Biotin HMDB0000030 HMDB C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 703 0.875 952 952 MONA Organic compounds Organoheterocyclic compounds Biotin and derivatives NA Biotin and derivatives 1.78
(3S)-4-AMMONIO-3-HYDROXY-BUTYRATE MSI1 Regular 0.497 102.0547 [M+H-H2O]+ 20 0.785 16089469 0.986 (3S)-4-Azaniumyl-3-hydroxybutanoate (3S)-4-ammonio-3-hydroxy-butyrate 6971280 PubChem C4H9NO3 YQGDEPYYFWUPGO-VKHMYHEASA-N C([C@@H](C[NH3+])O)C(=O)[O-] 645 0.874 977 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 0.74
ACETIC ACID [(2R)-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)CHROMAN-6-YL] ESTER MSI1 InSource 14.348 490.4255 [M+H]+ 20 1.376 59255229 0.983 D-ALPHA-TOCOPHEROLACETATE acetic acid [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl] ester 58078320 PubChem C31H52O3 ZAKOWWREFLAJOT-PDNQPUDYSA-N CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C 498 0.828 811 952 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Vitamin E compounds 12.93
S-ALLYLCYSTEINE MSI1 Regular 1.494 162.0581 [M+H]+ 20 1.479 29333243 0.97 S-Allylcysteine 2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid S-Allylcysteine HMDB0034323 HMDB C6H11NO2S ZFAHNWWNDFHPOH-UHFFFAOYSA-N NC(CSCC=C)C(O)=O 829 0.904 867 869 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives 1.55
LUMICHROME MSI1 Regular 4.361 243.0877 [M+H]+ 80 2.756 98606834 0.964 LUMICHROME Lumichrome 5326566 PubChem C12H10N4O2 ZJTJUVIJVLLGSP-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 958 0.882 968 975 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Alloxazines and isoalloxazines Flavins 3.15
2-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTYL]ACETIC ACID MSI1 Regular 3.855 211.1324 [M+H]+ 20 2.947 3975824 0.96 (3-Oxo-2-pent-2-enylcyclopentyl)acetic acid 2-[3-keto-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid 5367720 PubChem C12H18O3 ZNJFBWYDHIGLCU-ONEGZZNKSA-N CC/C=C/CC1C(CCC1=O)CC(=O)O 808 0.799 845 869 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 4.09
DAIDZEIN MSI1 Regular 3.829 255.065 [M+H]+ 80 3.108 28858796 0.962 Daidzein 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one Daidzein HMDB0003312 HMDB C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 974 0.905 980 985 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 4.55
DIPHENHYDRAMINE MSI1 Regular 7.469 256.169 [M+H]+ 20 0 105179533 0.983 Diphenhydramine [2-(diphenylmethoxy)ethyl]dimethylamine Diphenhydramine HMDB0001927 HMDB C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 607 0.689 996 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 7.74
(4R,4AS,7AR,12BS)-3-METHYL-1,2,4,5,6,7,7A,13-OCTAHYDRO-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-4A,7,9-TRIOL MSI2A Regular 4.521 304.1542 [M+H]+ 40 3.929 384197 0.541 (5a)-4,5-Epoxy-17-methylmorphinan-3,6,14-triol (4R,4aS,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol 6712731 PubChem C17H21NO4 AABLHGPVOULICI-ZOFKVTQNSA-N CN1CC[C@]23[C@@H]4C(CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O 416 0.699 691 740 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 4.99
DIAZEPAM MSI2A Regular 6.77 285.0791 [M+H]+ 40 4.006 1809298 0.798 Diazepam 7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Diazepam HMDB0014967 HMDB C16H13ClN2O AAOVKJBEBIDNHE-UHFFFAOYSA-N CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 887 0.897 920 955 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 6.51
2-(2-KETO-1,3-BENZOTHIAZOL-3-YL)-N-PHENYL-ACETAMIDE MSI2A InSource 5.441 210.0214 [M+H]+ 20 1.112 2529122 0.963 2-(2-Oxo-benzothiazol-3-yl)-N-phenyl-acetamide 2-(2-keto-1,3-benzothiazol-3-yl)-N-phenyl-acetamide 705122 PubChem C15H12N2O2S AARBGTGCWPKYNV-UHFFFAOYSA-N C1=CC=C(C=C1)NC(=O)CN2C3=CC=CC=C3SC2=O 693 0.672 973 998 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazoles Benzothiazoles 5.19
3,7-DIMETHYLOCT-6-ENE-1,2,3-TRIOL MSI2A InSource 2.555 199.0956 [M+H-2H2O]+ 20 2.808 1561300 0.939 3,7-Dimethyl-6-octene-1,2,3-triol 3,7-dimethyloct-6-ene-1,2,3-triol 13023568 PubChem C10H20O3 AAUZPDAUBFXASQ-UHFFFAOYSA-N CC(=CCCC(C)(C(CO)O)O)C 535 0.744 686 817 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Acyclic monoterpenoids 3.54
QUINIC ACID MSI2A Regular 0.495 129.0541 [M+H-CH4O3]+ 20 1.645 1707166 0.907 quinic acid (3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid Quinic acid 6508 PubChem C7H12O6 AAWZDTNXLSGCEK-LNVDRNJUSA-N C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O 674 0.713 813 827 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 0.81
3-(2,3-DIKETOINDOLIN-1-YL)PROPIONIC ACID MSI2A InSource 3 277.1547 [M+H-CO]+ 40 2.787 1022244 0.777 3-(2,3-Dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid 3-(2,3-diketoindolin-1-yl)propionic acid 1756678 PubChem C11H9NO4 ABKOTFKKMABCRW-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=O)C(=O)N2CCC(=O)O 649 0.661 769 867 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.39
(4AS,7AS)-6-METHYL-1,2,3,4,4A,5,7,7A-OCTAHYDROPYRROLO[3,4-B]PYRIDINE MSI2A InSource 3.551 182.1174 [M+H]+ 40 3.222 720716 0.939 (4As,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridine (4aS,7aS)-6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine 1519490 PubChem C8H16N2 ACSQOHDWJKTBRH-JGVFFNPUSA-N CN1C[C@@H]2CCCN[C@@H]2C1 730 0.789 788 905 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolopyridines Pyrrolopyridines 3.96
(11E,15Z)-9,10,13-TRIHYDROXYOCTADECA-11,15-DIENOIC ACID MSI2A InSource 6.095 311.2189 [M+H-2H2O]+ 20 4.029 481075 0.666 (11E,15Z)-9,10,13-Trihydroxy-11,15-octadecadienoic acid (11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 23872026 PubChem C18H32O5 ADHVWICOFLYDST-MKZMYESJSA-N CC/C=CCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O 459 0.683 656 775 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 5.64
OXAZEPAM MSI2A Regular 5.996 287.0576 [M+H]+ 20 1.262 9791019 0.899 Oxazepam 7-chloro-3-hydroxy-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Oxazepam HMDB0014980 HMDB C15H11ClN2O2 ADIMAYPTOBDMTL-UHFFFAOYSA-N OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 937 0.937 976 981 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 5.3
2-[(5-METHYL-2-THIENYL)METHYLAMINO]BUTAN-1-OL MSI2A InSource 4.164 140.0527 [M+H]+ 40 2.675 88011 0.889 2-{[(5-Methyl-2-thienyl)methyl]amino}-1-butanol 2-[(5-methyl-2-thienyl)methylamino]butan-1-ol 4716027 PubChem C10H17NOS ADXRTVOBINTIFG-UHFFFAOYSA-N CCC(CO)NCC1=CC=C(S1)C 778 0.701 826 917 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.4
(5Z,8Z,11Z)-EICOSA-5,8,11-TRIENOIC ACID METHYL ESTER MSI2A Regular 11.143 321.2786 [M+H]+ 20 3.625 108584322 0.98 cis-5,8,11-Eicosatrienoic acid methyl ester (5Z,8Z,11Z)-eicosa-5,8,11-trienoic acid methyl ester 10958200 PubChem C21H36O2 AESHPAQQBZWZMS-NWFXIAEYSA-N CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC 782 0.838 819 921 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 11.7
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE MSI2A InSource 12.621 339.3445 [M+H-C18H34O2]+ 20 3.763 3521754 0.618 DG(18:1(9Z)/18:1(9Z)/0:0) (2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate HMDB0007218 HMDB C39H72O5 AFSHUZFNMVJNKX-LLWMBOQKSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CCCCCCCC 703 0.728 746 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.91
(3BETA,6ALPHA,12BETA)-3,12,20-TRIHYDROXYDAMMAR-24-EN-6-YL 2-O-(ALPHA-L-RHAMNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE MSI2A InSource 7.657 410.3266 [M+H-2H2O]+ 40 2.957 719443 0.536 ginsenoside Rg2 (3beta,6alpha,12beta)-3,12,20-trihydroxydammar-24-en-6-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside CHEBI:77151 ChEBI C42H72O13 AGBCLJAHARWNLA-DQUQINEDSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O 792 0.773 838 896 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene saponins 7.38
(2R)-1-(2-HYDROXYETHYL)-2,5,5,8A-TETRAMETHYL-DECALIN-2-OL MSI2A InSource 7.624 280.2353 [M+H-C6H14O2]+ 40 2.432 2230574 0.985 (2R)-1-(2-Hydroxyethyl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol (2R)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-decalin-2-ol 44247273 PubChem C16H30O2 AIALTZSQORJYNJ-NQMHXGEOSA-N C[C@]1(CCC2C(CCCC2(C1CCO)C)(C)C)O 781 0.678 844 861 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Tertiary alcohols 7.52
HESPERETIN MSI2A Regular 4.532 303.0865 [M+H]+ 40 2.926 543217 0.907 Hesperetin (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one Hesperetin HMDB0005782 HMDB C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 384 0.692 718 855 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 4'-O-methylated flavonoids 4.13
LYS-PRO MSI2A Regular 0.984 244.1651 [M+H]+ 20 2.064 8161292 0.883 Lys-Pro CHEBI:74567 ChEBI C11H21N3O3 AIXUQKMMBQJZCU-IUCAKERBSA-N NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 932 0.917 956 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.66
GLYCYL-L-TRYPTOPHAN MSI2A Regular 2.247 262.1186 [M+H]+ 40 3.037 282040 0.749 Gly-Trp glycyl-L-tryptophan CHEBI:73921 ChEBI C13H15N3O3 AJHCSUXXECOXOY-NSHDSACASA-N NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O 683 0.708 801 955 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2.53
METHYL (2S)-2-[[(2S)-2-AZANYL-4-METHYL-PENTANOYL]AMINO]-4-METHYL-PENTANOATE MSI2A Regular 5.952 259.201 [M+H]+ 20 1.12 1412271 0.952 Leucylleucine methyl ester methyl (2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-methyl-pentanoate 7016877 PubChem C13H26N2O3 AJMOLNFDYWTVQW-QWRGUYRKSA-N CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)N 779 0.72 960 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 5.09
ETHYL ARGINATE MSI2A InSource 1.56 212.103 [M+H-NH3]+ 40 1.264 5450174 0.872 Arg-OEt Ethyl arginate CHEBI:2818 ChEBI C8H18N4O2 AKGWUHIOEVNNPC-LURJTMIESA-N CCOC(=O)[C@@H](N)CCCNC(N)=N 431 0.705 888 959 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 1.95
NORDAZEPAM MSI2A Regular 6.489 271.0633 [M+H]+ 40 3.662 10358085 0.962 Nordiazepam 7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one Nordazepam HMDB0060538 HMDB C15H11ClN2O AKPLHCDWDRPJGD-UHFFFAOYSA-N ClC1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1 969 0.924 968 976 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodiazepines 1,4-benzodiazepines 1,4-benzodiazepines 6.35
3-METHYLCYCLOPENTADECAN-1-ONE MSI2A InSource 10.041 253.2526 [M+H]+ 20 3.13 319270 0.813 3-Methylcyclopentadecanone 3-methylcyclopentadecan-1-one HMDB0034181 HMDB C16H30O ALHUZKCOMYUFRB-UHFFFAOYSA-N CC1CCCCCCCCCCCCC(=O)C1 785 0.771 839 967 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones 10.46
[(6E,10Z)-10-(ACETYLOXYMETHYL)-6-FORMYL-3-METHYLIDENE-2-OXO-3A,4,5,8,9,11A-HEXAHYDROCYCLODECA[B]FURAN-4-YL] 2-METHYLBUTANOATE MSI2A Regular 6.655 169.1011 [M+H-C9H16O7]+ 40 2.511 154624 1 [(6E,10Z)-10-(acetyloxymethyl)-6-methanoyl-3-methylidene-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate [(6E,10Z)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate 56776401 PubChem C22H28O7 ALJXWCROGAMOBL-PMFZVJTOSA-N CCC(C)C(=O)OC1C/C(=CCC/C(=C/C2C1C(=C)C(=O)O2)/COC(=O)C)/C=O 671 0.762 851 895 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 7.31
(2R)-2-[[(2S)-2-AMMONIOPROPANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPIONATE MSI2A InSource 0.886 506.1867 [M+H]+ 20 0.946 904890 1 (2R)-2-[[(2S)-2-ammonio-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoate (2R)-2-[[(2S)-2-ammoniopropanoyl]amino]-3-(4-hydroxyphenyl)propionate 40450974 PubChem C12H16N2O4 ALZVPLKYDKJKQU-OIBJUYFYSA-N C[C@@H](C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)[O-])[NH3+] 940 0.774 958 966 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.61
CYTISINE MSI2A InSource 3.21 233.1284 [M+H-C2H5N]+ 40 3.298 800536 0.667 Cytisine (1R,9S)-7,11-diazatricyclo[7.3.1.0²,�]trideca-2,4-dien-6-one DB09028 DrugBank C11H14N2O ANJTVLIZGCUXLD-DTWKUNHWSA-N O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 643 0.759 699 918 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Cytisine and derivatives Cytisine and derivatives 4.09
2-METHYLOL-6-[(3,4,14-TRIHYDROXY-5,5,14-TRIMETHYL-9-METHYLENE-6-TETRACYCLO[11.2.1.01,10.04,8]HEXADECANYL)OXY]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 6.348 319.2268 [M+H-C6H12O6]+ 40 3.53 308815 0.715 2-(Hydroxymethyl)-6-[(3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl)oxy]oxane-3,4,5-triol 2-methylol-6-[(3,4,14-trihydroxy-5,5,14-trimethyl-9-methylene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl)oxy]tetrahydropyran-3,4,5-triol 45359849 PubChem C26H42O9 ANXMAYKAWZAHMB-UHFFFAOYSA-N CC1(C(CC2C1(C(CC34CC(CCC3C2=C)C(C4)(C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C 778 0.769 831 921 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 5.71
TETRAHYDROCORTISOL MSI2A InSource 5.478 560.3065 [M+H-H2O]+ 20 2.374 29849183 0.99 Tetrahydrocortisol 3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one Tetrahydrocortisol LMST02030143 LipidMaps C21H34O5 AODPIQQILQLWGS-GXBDJPPSSA-N C[C@]12CC[C@@H](O)C[C@]1(CC[C@]3([C@@]4(CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]23[H])[H])[H])[H] 836 0.856 893 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 5.59
L-TYROSYL-L-LYSINE MSI2A InSource 2.586 313.187 [M+H]+ 40 2.017 1803371 0.59 Tyr-Lys L-tyrosyl-L-lysine CHEBI:75004 ChEBI C15H23N3O4 AOLHUMAVONBBEZ-STQMWFEESA-N NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O 735 0.717 886 967 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.29
INDOLINE-4-CARBOXYLIC ACID METHYL ESTER MSI2A Regular 4.022 146.06 [M+H-CH4O]+ 40 2.215 336744 0.923 Methyl indoline-4-carboxylate indoline-4-carboxylic acid methyl ester 16244442 PubChem C10H11NO2 AOWXPFSYLFDFHC-UHFFFAOYSA-N COC(=O)C1=C2CCNC2=CC=C1 679 0.772 873 918 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids 4.04
TRYPTAMINE MSI2A InSource 3.64 161.1074 [M+H]+ 20 0.06 5867714 0.992 Tryptamine 2-(1H-indol-3-yl)ethan-1-amine Tryptamine HMDB0000303 HMDB C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N NCCC1=CNC2=CC=CC=C12 470 0.708 988 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 4.4
6-METHYLSULFINYLHEXANENITRILE MSI2A InSource 2.685 152.0705 [M+H]+ 40 2.826 625073 0.919 6-(Methylsulfinyl)hexanenitrile 6-methylsulfinylhexanenitrile 85993299 PubChem C7H13NOS APPYODZCSQLIJT-UHFFFAOYSA-N CS(=O)CCCCCC#N 665 0.769 728 919 NIST20 HighRes MSMS Organic compounds Organosulfur compounds Sulfoxides Sulfoxides 3.42
2-[(1E,5E,9E)-8,11-DIHYDROXY-1,5,9-TRIMETHYL-UNDECA-1,5,9-TRIENYL]-5-METHYL-2,3-DIHYDROPYRAN-6-ONE MSI2A Regular 7.594 317.21 [M+H-H2O]+ 20 3.723 486744 0.634 2-[(2E,6E,10E)-9,12-Dihydroxy-6,10-dimethyldodeca-2,6,10-trien-2-yl]-5-methyl-2,3-dihydropyran-6-one 2-[(1E,5E,9E)-8,11-dihydroxy-1,5,9-trimethyl-undeca-1,5,9-trienyl]-5-methyl-2,3-dihydropyran-6-one 75536007 PubChem C20H30O4 AQSHRPRBLNBKLZ-PITOLTJASA-N CC1=CCC(OC1=O)/C(=C/CC/C(=C/CC(/C(=C/CO)/C)O)/C)/C 394 0.67 586 705 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 7.29
5-ISOCHROMAN-1-YL-3H-1,3,4-OXADIAZOLE-2-THIONE MSI2A InSource 4.332 326.2111 [M+H]+ 40 2.612 429930 0.779 5-(3,4-Dihydro-1H-isochromen-1-yl)-1,3,4-oxadiazole-2-thiol 5-isochroman-1-yl-3H-1,3,4-oxadiazole-2-thione 2836279 PubChem C11H10N2O2S ARERWAQLCTWPNK-UHFFFAOYSA-N C1COC(C2=CC=CC=C21)C3=NNC(=S)O3 762 0.726 827 940 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 2-benzopyrans 2-benzopyrans 4.19
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)CHROMAN-4-ONE MSI2A Regular 4.524 449.1433 [M+H-C6H10O5]+ 20 3.122 1934339 0.975 Neohesperidin (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one 442439 PubChem C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O 820 0.801 838 926 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.39
2-(1-ISOPROPYLINDOL-3-YL)ETHYLAMINE MSI2A InSource 4.892 316.1656 [M+H-NH3]+ 40 2.728 367859 0.795 N-1-Isopropyltryptamine 2-(1-isopropylindol-3-yl)ethylamine 5115445 PubChem C13H18N2 ARHHZLRATAUACE-UHFFFAOYSA-N CC(C)N1C=C(C2=CC=CC=C21)CCN 689 0.687 789 946 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 5.61
5-PHENYLOXAZOLIDIN-2-ONE MSI2A InSource 3.246 357.1811 [M+H]+ 40 2.095 18566184 0.983 5-Phenyl-2-oxazolidinone 5-phenyloxazolidin-2-one 202193 PubChem C9H9NO2 ARILQDNHZGKJBK-UHFFFAOYSA-N C1C(OC(=O)N1)C2=CC=CC=C2 716 0.68 758 925 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolidines Oxazolidines Oxazolidinones 3.6
2,3-DIHYDROXYPROPYL DODECANOATE MSI2A InSource 8.097 240.2322 [M+H-H2O]+ 40 1.789 700527 0.982 1-monolauroylglycerol 2,3-dihydroxypropyl dodecanoate CHEBI:75539 ChEBI C15H30O4 ARIWANIATODDMH-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCC(O)CO 829 0.818 861 963 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 7.71
GLN LEU MSI2A Regular 1.668 260.1605 [M+H]+ 20 2.455 2482208 0.807 Gln Leu METLIN:23938 METLIN C11H21N3O4 ARPVSMCNIDAQBO-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)N 864 0.862 896 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.22
(5,7-DIMETHYL-4H-IMIDAZO[4,5-B]PYRIDIN-2-YL)AMINE MSI2A InSource 1.925 187.1553 [M+H-N2]+ 40 2.933 724406 0.263 5,7-dimethyl-4H-imidazo[4,5-b]pyridin-2-amine (5,7-dimethyl-4H-imidazo[4,5-b]pyridin-2-yl)amine 179899 PubChem C8H10N4 ARWZSXPEMUKYIQ-UHFFFAOYSA-N CC1=CC(=C2C(=NC(=N2)N)N1)C 606 0.715 747 772 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyridines Imidazopyridines 2.81
N-[2-(4-HYDROXYPHENYL)ETHYL]ACETAMIDE MSI2A Regular 2.1 138.091 [M+H-C2H2O]+ 20 0.597 8125103 0.985 N-[2-(4-hydroxyphenyl)ethyl]acetamide CHEBI:125610 ChEBI C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N CC(=O)NCCC1=CC=C(C=C1)O 861 0.865 976 992 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 3.09
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID ETHYL ESTER MSI2A InSource 4.558 460.233 [M+H]+ 40 2.282 49361012 0.989 Ethyl ferulate (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid ethyl ester 736681 PubChem C12H14O4 ATJVZXXHKSYELS-FNORWQNLSA-N CCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC 800 0.726 860 920 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 4.75
L-TYROSYL-L-LEUCINE MSI2A Regular 3.332 295.1646 [M+H]+ 20 0.591 5036963 0.971 Tyr-Leu L-tyrosyl-L-leucine CHEBI:75003 ChEBI C15H22N2O4 AUEJLPRZGVVDNU-STQMWFEESA-N CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O 775 0.844 973 986 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.42
METHYL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE MSI2A InSource 4.546 490.2434 [M+H]+ 40 2.898 569649 1 trans-methylferulate methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEBI:67379 ChEBI C11H12O4 AUJXJFHANFIVKH-GQCTYLIASA-N COC(=O)C=Cc1ccc(O)c(OC)c1 708 0.723 829 941 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 4.24
DETHIOBIOTIN MSI2A Regular 2.252 215.1385 [M+H]+ 20 1.364 1608199 0.919 Dethiobiotin 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid Dethiobiotin HMDB0003581 HMDB C10H18N2O3 AUTOLBMXDDTRRT-JGVFFNPUSA-N [H][C@@]1(C)NC(=O)N[C@]1([H])CCCCCC(O)=O 637 0.679 912 979 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.49
(1R,4S,5S,6S)-4-AMINO-2,2-DIOXO-2$L^{6}-THIABICYCLO[3.1.0]HEXANE-4,6-DICARBOXYLIC ACID MSI2A InSource 1.232 257.1134 [M+H-CH2O2]+ 40 2.376 802008 0.907 (1R,4S,5S,6S)-4-amino-2,2-dioxo-2$l^{6}-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid CHEBI:94640 ChEBI C7H9NO6S AVDUGNCTZRCAHH-MDASVERJSA-N C1[C@]([C@@H]2[C@H]([C@@H]2S1(=O)=O)C(=O)O)(C(=O)O)N 591 0.658 818 916 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 0.9
L-PROLYL-L-VALINE MSI2A Regular 2.584 215.1388 [M+H]+ 20 0.566 41504751 0.957 Pro-Val L-prolyl-L-valine CHEBI:74800 ChEBI C10H18N2O3 AWJGUZSYVIVZGP-YUMQZZPRSA-N CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 633 0.846 977 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.33
3-(4-HYDROXYPHENYL)-2-(METHYLAMMONIO)PROPIONATE MSI2A Regular 1.09 196.0965 [M+H]+ 20 1.845 6844887 0.912 3-(4-hydroxyphenyl)-2-(methylammonio)propionate 78436083 PubChem C10H13NO3 AXDLCFOOGCNDST-UHFFFAOYSA-N C[NH2+]C(CC1=CC=C(C=C1)O)C(=O)[O-] 959 0.849 968 995 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.06
1-METHYLNIPECOTIC ACID MSI2A Regular 0.738 144.1019 [M+H]+ 40 2.128 2512721 0.838 1-Methylpiperidine-3-carboxylic Acid 1-methylnipecotic acid 2736937 PubChem C7H13NO2 AYIXGVABNMIOLK-UHFFFAOYSA-N CN1CCCC(C1)C(=O)O 735 0.7 824 836 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.43
BOC-HIS-OH MSI2A InSource 1.156 209.1033 [M+H-C5H8O2]+ 40 3.09 560184 0.633 BOC-HIS-OH 87308 PubChem C11H17N3O4 AYMLQYFMYHISQO-QMMMGPOBSA-N CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1)C(=O)O 771 0.745 802 979 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 1.95
(1AR,4R,4AR,7R,7AS,7BS)-1,1,4,7-TETRAMETHYL-2,3,4A,5,6,7,7A,7B-OCTAHYDRO-1AH-CYCLOPROP[E]AZULEN-4-OL MSI2A Regular 7.671 149.1319 [M+H-C4H10O]+ 20 2.718 409583 0.274 Globulol (1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cycloprop[e]azulen-4-ol 12304985 PubChem C15H26O AYXPYQRXGNDJFU-QTPLKFIXSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O 602 0.736 697 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids 5,10-cycloaromadendrane sesquiterpenoids 8
PREGABALIN MSI2A Regular 2.311 160.1331 [M+H]+ 20 2.106 23517632 0.978 Pregabalin (3S)-3-(aminomethyl)-5-methylhexanoic acid Pregabalin HMDB0014375 HMDB C8H17NO2 AYXYPKUFHZROOJ-ZETCQYMHSA-N CC(C)C[C@H](CN)CC(O)=O 976 0.931 986 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 2.97
(2E,4E,10E)-11-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)UNDECA-2,4,10-TRIEN-1-ONE MSI2A Regular 10.232 368.2223 [M+H]+ 40 3.133 1651689 0.98 Piperundecalidine (2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one HMDB0030240 HMDB C23H29NO3 BADLEYLQAILHPV-AZMZBSBOSA-N O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N1CCCCC1 933 0.847 938 947 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 9.83
TERT-BUTYL(M-ANISYL)AMINE MSI2A InSource 4.8 178.1226 [M+H-C4H11N]+ 40 2.193 662096 0.698 N-[(3-Methoxyphenyl)methyl]-2-methylpropan-2-amine tert-butyl(m-anisyl)amine 4717183 PubChem C12H19NO BAZYXMARGARHPJ-UHFFFAOYSA-N CC(C)(C)NCC1=CC(=CC=C1)OC 655 0.673 724 772 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 5.44
L-ISOLEUCYL-L-PROLINE MSI2A Regular 2.841 229.1542 [M+H]+ 20 0.897 368078846 0.97 Ile-Pro L-isoleucyl-L-proline CHEBI:74076 ChEBI C11H20N2O3 BBIXOODYWPFNDT-CIUDSAMLSA-N CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 815 0.942 981 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.72
NONADECA-10Z-ENOIC ACID MSI2A Regular 10.974 261.2572 [M+H-2H2O]+ 20 2.737 6648300 0.906 10Z-Nonadecenoic acid (10Z)-nonadec-10-enoic acid Nonadeca-10Z-enoic acid HMDB0013622 HMDB C19H36O2 BBOWBNGUEWHNQZ-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCCC(O)=O 947 0.915 941 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.41
(2E,4E)-N-ISOBUTYL-2,4-DODECADIENAMIDE MSI2A Regular 9.687 252.2321 [M+H]+ 40 2.887 510113 1 (2E,4E)-N-isobutyl-2,4-dodecadienamide CHEBI:70101 ChEBI C16H29NO BBRMJCAPNGJKEM-AQASXUMVSA-N CCCCCCCC=CC=CC(=O)NCC(C)C 612 0.714 747 906 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 9.59
CER 18:1;2O/18:2 MSI2A InSource 13.077 580.5301 [M+H]+ 20 2.177 576834 0.974 Cer 18:1;2O/18:2 MDLB:0080913 MS-DIAL LipidBlast C36H67NO3 BCBBDQYDGOWPQS-GHSVNOJVNA-N CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCC=C/CC=C/CCCCC 599 0.778 748 971 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.42
L-ISOLEUCYL-L-ISOLEUCINE MSI2A Regular 4.31 245.1855 [M+H]+ 20 0.39 91240691 0.979 Ile-Ile L-isoleucyl-L-isoleucine CHEBI:74067 ChEBI C12H24N2O3 BCVIOZZGJNOEQS-XKNYDFJKSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O 698 0.998 980 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.36
(13Z)-OCTADEC-13-ENOIC ACID MSI2A Regular 11.249 265.2533 [M+H-H2O]+ 20 3.868 3014836 0.657 (E)-13-Octadecenoic acid (13Z)-octadec-13-enoic acid HMDB0062218 HMDB C18H34O2 BDLLSHRIFPDGQB-AATRIKPKSA-N CCCCC=CCCCCCCCCCCCC(O)=O 685 0.793 741 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.98
THR GLU MSI2A Regular 0.505 249.1076 [M+H]+ 20 2.464 3136931 0.95 Thr Glu METLIN:23995 METLIN C9H16N2O6 BECPPKYKPSRKCP-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)O)CCC(=O)O)C(O)C 811 0.754 814 893 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.83
3-HYDROXYQUINUCLIDINE-3-CARBONITRILE MSI2A Regular 1.844 126.0912 [M+H-HCN]+ 40 2.559 560537 0.97 3-Hydroxyquinuclidine-3-carbonitrile 3-hydroxyquinuclidine-3-carbonitrile 297283 PubChem C8H12N2O BEDKJKABPPDZNB-UHFFFAOYSA-N C1CN2CCC1C(C2)(C#N)O 343 0.716 677 786 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinuclidines Quinuclidines 2.27
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXYPHENYL)ACRYLOYL]OXY-1,5-DIHYDROXY-4-[(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID MSI2A InSource 3.963 337.1873 [M+H-C16H18O9]+ 40 3.596 844880 0.879 (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acryloyl]oxy-cyclohexanecarboxylic acid 11962122 PubChem C27H28O13 BEDSGEULUAVXQH-YGCGHWCOSA-N COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@@H](C[C@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O 734 0.712 803 913 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 4.3
TRIACANTHINE MSI2A InSource 3.802 366.1773 [M+H]+ 40 1.956 771479 0.764 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine Triacanthine DB08074 DrugBank C10H13N5 BEPGTHDUUROBHM-UHFFFAOYSA-N CC(C)=CCN1C=NC(N)=C2N=CN=C12 784 0.696 885 985 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 3.53
(2S)-3-(1H-IMIDAZOL-5-YL)-2-[[(2S)-PROLYL]AMINO]PROPIONIC ACID MSI2A InSource 1.992 235.1189 [M+2H]2+ 40 2.227 11248507 0.976 L-Histidine, L-prolyl- (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-prolyl]amino]propionic acid 9856353 PubChem C11H16N4O3 BEPSGCXDIVACBU-IUCAKERBSA-N C1C[C@H](NC1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O 855 0.799 904 937 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.39
2-(DIETHYLAMINO)ETHAN-1-OL MSI2A Regular 2.284 118.1222 [M+H]+ 20 1.638 12505486 0.551 2-Diethylaminoethanol 2-(diethylamino)ethan-1-ol HMDB0033971 HMDB C6H15NO BFSVOASYOCHEOV-UHFFFAOYSA-N CCN(CC)CCO 539 0.763 763 843 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 2.68
2-OXO-2-[PHENYL(PROPAN-2-YL)AMINO]ETHANESULFONIC ACID MSI2A InSource 2.984 182.0811 [M+H]+ 40 3.187 204294 0.665 propachlor ESA 2-oxo-2-[phenyl(propan-2-yl)amino]ethanesulfonic acid CHEBI:83475 ChEBI C11H15NO4S BFSZJLBDHMMCAH-UHFFFAOYSA-N CC(C)N(C(=O)CS(O)(=O)=O)c1ccccc1 578 0.65 708 844 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 3.51
2-(HYDROXYMETHYL)-2-(METHOXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE MSI2A InSource 2.75 196.0967 [M+H]+ 40 3.399 426498 0.847 APR-246 2-(hydroxymethyl)-2-(methoxymethyl)-1-azabicyclo[2.2.2]octan-3-one DB11684 DrugBank C10H17NO3 BGBNULCRKBVAKL-UHFFFAOYSA-N COCC1(CO)N2CCC(CC2)C1=O 663 0.756 759 865 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinuclidines Quinuclidones Quinuclidones 3.45
7-[(1S,2S)-2-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-5-OXOCYCLOPENT-3-EN-1-YL]HEPTANOIC ACID MSI2A InSource 6.847 576.3743 [M+H-H2O]+ 40 3.289 638348 0.874 8-iso-PGA1 7-[(1S,2S)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl]heptanoic acid HMDB0002236 HMDB C20H32O4 BGKHCLZFGPIKKU-DRSVPBQLSA-N CCCCC[C@H](O)C=C[C@H]1C=CC(=O)[C@H]1CCCCCCC(O)=O 777 0.772 819 911 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 7.79
PHOSPHORIC ACID TRIS(1-BUTOXYETHYL) ESTER MSI2A InSource 9.259 457.3036 [M+H]+ 20 1.541 987419 0.989 Tri(butoxyethyl)phosphate phosphoric acid tris(1-butoxyethyl) ester 23461823 PubChem C18H39O7P BGNTUSKZDOUZCZ-UHFFFAOYSA-N CCCCOC(C)OP(=O)(OC(C)OCCCC)OC(C)OCCCC 635 0.889 811 987 MONA Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Alkyl phosphates 8.36
4-[2-AZANYL-1-(1-OXIDANYLCYCLOHEXYL)ETHYL]PHENOL MSI2A InSource 5.314 299.111 [M+H]+ 40 2.552 168765 0.945 Tridesmethylvenlafaxine 4-[2-azanyl-1-(1-oxidanylcyclohexyl)ethyl]phenol 9859500 PubChem C14H21NO2 BHCUWXACHAFFSK-UHFFFAOYSA-N C1CCC(CC1)(C(CN)C2=CC=C(C=C2)O)O 692 0.664 778 917 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclohexanols 4.57
BENZOIC ACID (9B-HYDROXY-3-KETO-6,9A-DIMETHYL-6-METHYLOL-1,5,5A,7,8,9-HEXAHYDROBENZ[E]ISOBENZOFURAN-5-YL) ESTER MSI2A InSource 6.265 518.2885 [M+H-C7H8O3]+ 40 3.894 7083963 0.995 [9b-Hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] benzoate benzoic acid (9b-hydroxy-3-keto-6,9a-dimethyl-6-methylol-1,5,5a,7,8,9-hexahydrobenz[e]isobenzofuran-5-yl) ester 44715328 PubChem C22H26O6 BHSDLJXQKBYFNH-UHFFFAOYSA-N CC1(CCCC2(C1C(C=C3C2(COC3=O)O)OC(=O)C4=CC=CC=C4)C)CO 691 0.714 747 906 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 6.11
CIS-GONDOIC ACID MSI2A InSource 12.492 385.3315 [M+H-H2O]+ 20 3.318 1458359 0.942 11Z-Eicosenoic acid (11Z)-icos-11-enoic acid Cis-gondoic acid HMDB0002231 HMDB C20H38O2 BITHHVVYSMSWAG-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCCCC(O)=O 771 0.766 725 901 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.57
3-HYDROXY-L-PROLINE MSI2A Regular 0.55 132.065 [M+H]+ 20 0.98 1881701 0.939 3-hydroxy-L-proline 3-hydroxy-L-proline CHEBI:20056 ChEBI C5H9NO3 BJBUEDPLEOHJGE-BKLSDQPFSA-N OC1CCN[C@@H]1C(O)=O 686 0.9 950 978 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 0.76
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,5R)-5-HYDROXY-6-METHYLHEPTAN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL MSI2A Regular 10.086 417.3358 [M+H]+ 20 3.885 1340849 0.662 Tacalcitol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol DB13689 DrugBank C27H44O3 BJYLYJCXYAMOFT-RSFVBTMBSA-N CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C 337 0.674 566 753 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 10.6
5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLE MSI2A Regular 1.9 144.0475 [M+H]+ 40 2.188 20547113 0.964 5-(2-Hydroxyethyl)-4-methylthiazole 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol 5-(2-Hydroxyethyl)-4-methylthiazole HMDB0032985 HMDB C6H9NOS BKAWJIRCKVUVED-UHFFFAOYSA-N CC1=C(CCO)SC=N1 961 0.872 975 985 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles 4,5-disubstituted thiazoles 2.33
1-[(2R,4S,5R)-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDINE-2,4-QUINONE MSI2A Regular 1.354 113.0345 [M+H-C5H7FO2]+ 40 2.332 152675 0.686 2',3'-Dideoxy-3'-fluorouridine 1-[(2R,4S,5R)-4-fluoro-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone 162450 PubChem C9H11FN2O4 BKIUEHLYJFLWPK-SHYZEUOFSA-N C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)F 489 0.669 753 973 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Pyrimidine 2',3'-dideoxyribonucleosides 1.92
THR VAL LEU MSI2A Regular 3.042 332.2183 [M+H]+ 20 1.268 9120940 0.813 Thr Val Leu METLIN:22358 METLIN C15H29N3O5 BKVICMPZWRNWOC-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(C)C)C(O)C 715 0.655 934 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 2.82
(1AR,3AS,4S,7R,7AS,7BR)-1,1,3A,7-TETRAMETHYLDECAHYDRO-1H-CYCLOPROPA[A]NAPHTHALEN-4-OL MSI2A InSource 7.682 134.9967 [M+H-H2O]+ 40 2.396 59839 0.803 avermitilol (1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyldecahydro-1H-cyclopropa[a]naphthalen-4-ol CHEBI:63702 ChEBI C15H26O BLGPPSRDEKNCLT-CDWXYHGHSA-N [H][C@@]12[C@H](C)CC[C@H](O)[C@@]1(C)CC[C@@H]1[C@H]2C1(C)C 712 0.673 875 949 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids 7.95
3-ADENIN-9-YLPROPAN-1-OL MSI2A Regular 1.414 136.0618 [M+H-C3H6O]+ 80 1.828 2543653 0.958 3-(6-Amino-9H-purin-9-yl)propan-1-ol 3-adenin-9-ylpropan-1-ol 12486289 PubChem C8H11N5O BLZBVHFRNUTFCH-UHFFFAOYSA-N C1=NC(=C2C(=N1)N(C=N2)CCCO)N 960 0.878 981 991 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 1.67
(4R)-2-OXO-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID MSI2A InSource 0.534 148.0604 [M+H]+ 20 1.915 8707980 0.832 Oxothiazolidinecarboxylic acid (4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid DB12224 DrugBank C4H5NO3S BMLMGCPTLHPWPY-REOHCLBHSA-N OC(=O)[C@@H]1CSC(=O)N1 520 0.741 714 832 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 0.94
PETROMYZONOL MSI2A Regular 6.407 359.2946 [M+H-2H2O]+ 40 3.891 1327244 0.306 Petromyzonol 5alpha-Cholane-3alpha,7alpha,12alpha,24-tetrol Petromyzonol LMST04010301 LipidMaps C24H42O4 BMSROUVLRAQRBY-JLIFGLSWSA-N C1C[C@H](C[C@@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CCCO)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O 595 0.67 693 923 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Tetrahydroxy bile acids, alcohols and derivatives 7.14
3-(2-METHYLPYRAZOL-3-YL)PROPIONIC ACID MSI2A Regular 0.927 155.0813 [M+H]+ 20 1.123 15392111 0.953 3-(1-Methyl-1H-pyrazol-5-yl)propanoic acid 3-(2-methylpyrazol-3-yl)propionic acid 19622632 PubChem C7H10N2O2 BNIMNWBBWQHMIM-UHFFFAOYSA-N CN1C(=CC=N1)CCC(=O)O 639 0.902 844 848 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 1.76
3-[5-(3,4-DIHYDROXY-5-KETO-4-METHYL-TETRAHYDROFURAN-2-YL)-2-HYDROXY-4-METHOXY-PHENYL]PROPIONIC ACID MSI2A InSource 3.614 211.096 [M+H-C3H6O4]+ 20 2.724 2025603 0.919 Secodihydro-hydramicromelin B 3-[5-(3,4-dihydroxy-5-keto-4-methyl-tetrahydrofuran-2-yl)-2-hydroxy-4-methoxy-phenyl]propionic acid 45360164 PubChem C15H18O8 BNLUQONOBPMVBG-UHFFFAOYSA-N CC1(C(C(OC1=O)C2=C(C=C(C(=C2)CCC(=O)O)O)OC)O)O 622 0.659 786 867 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids 2.94
L-VALYL-L-HISTIDINE MSI2A Regular 1.492 255.1451 [M+H]+ 20 1.942 4296733 0.932 Val-His L-valyl-L-histidine CHEBI:73700 ChEBI C11H18N4O3 BNQVUHQWZGTIBX-IUCAKERBSA-N CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O 762 0.761 837 886 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.35
OLEOYL-EA MSI2A Regular 11.423 326.3053 [M+H]+ 20 1.981 20973608 0.974 N-Oleoylethanolamine (9Z)-N-(2-hydroxyethyl)octadec-9-enamide Oleoyl-EA HMDB0002088 HMDB C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCC(=O)NCCO 948 0.77 958 986 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 11.51
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE MSI2A Regular 4.004 146.0594 [M+H-C2H3NO]+ 20 0.648 2358814 0.86 3-[(E)-2-Nitro-1-propenyl]-1H-indole 3-[(E)-2-nitroprop-1-enyl]-1H-indole 5291187 PubChem C11H10N2O2 BPAQTDYDNBMYAM-SOFGYWHQSA-N C/C(=CC1=CNC2=CC=CC=C21)/[N+](=O)[O-] 740 0.985 975 989 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 4.64
L-THREONYL-L-LEUCINE MSI2A Regular 1.789 233.1494 [M+H]+ 20 1.687 31009113 0.981 Thr-Leu L-threonyl-L-leucine CHEBI:74860 ChEBI C10H20N2O4 BQBCIBCLXBKYHW-CSMHCCOUSA-N CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(O)=O 966 0.706 973 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.28
2-DEC-9-ENYLGLUTARIC ACID MSI2A Regular 5.947 235.1686 [M+H-2H2O]+ 20 3.296 433823 0.97 2-Dec-9-enylpentanedioic acid 2-dec-9-enylglutaric acid 57509489 PubChem C15H26O4 BQDDETQOEIBFGQ-UHFFFAOYSA-N C=CCCCCCCCCC(CCC(=O)O)C(=O)O 674 0.793 792 832 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 6.13
(4R,7S,7AR,12BS)-3-METHYL-2,4,4A,7,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL MSI2A Regular 4.472 286.1439 [M+H]+ 80 3.58 10293936 0.98 (4R,7S,7Ar,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (4R,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 9795834 PubChem C17H19NO3 BQJCRHHNABKAKU-OONJBDFYSA-N CN1CC[C@]23[C@@H]4[C@H](C=CC2[C@H]1CC5=C3C(=C(C=C5)O)O4)O 982 0.933 984 986 NIST17 MSMS Organic compounds Alkaloids and derivatives Morphinans NA Morphinans 5.29
7ALPHA,25-DIHYDROXYCHOLESTEROL MSI2A Regular 10.216 383.3303 [M+H-2H2O]+ 20 2.278 2433391 0.961 7-a,25-Dihydroxycholesterol (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-ene-5,9-diol 7alpha,25-dihydroxycholesterol HMDB0006280 HMDB C27H46O3 BQMSKLCEWBSPPY-IKVTXIKFSA-N [H][C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C=C2C[C@@H](O)CC[C@]12C 454 0.771 802 827 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.47
CYCLIC ADP-RIBOSE MSI2A InSource 1.23 298.1144 [M+H-H2O]+ 40 2.781 1150875 0.96 cyclic ADP-ribose Cyclic ADP-ribose CHEBI:31445 ChEBI C15H21N5O13P2 BQOHYSXSASDCEA-KEOHHSTQSA-N O[C@@H]1[C@H]2COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4n(cnc4c3=N)[C@H](O2)[C@@H]1O 747 0.684 823 898 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Pentose phosphates 0.8
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE MSI2A Regular 1.143 170.0922 [M+H]+ 20 0.942 24157258 0.931 1-methylhistidine zwitterion 2-azaniumyl-3-(1-methyl-1H-imidazol-4-yl)propanoate CHEBI:133608 ChEBI C7H11N3O2 BRMWTNUJHUMWMS-UHFFFAOYSA-N [O-]C(=O)C([NH3+])CC=1N=CN(C1)C 871 0.968 981 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 1.15
(1S,5R,13R,17S)-17-HYDROXY-10-METHOXY-4-METHYL-12-OXA-4-AZAPENTACYCLO[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]OCTADECA-7(18),8,10-TRIEN-14-ONE MSI2A InSource 5.496 318.1706 [M+H]+ 40 4.671 13520345 0.978 Oxycodone (1S,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one HMDB0014640 HMDB C18H21NO4 BRUQQQPBMZOVGD-XFKAJCMBSA-N [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O 863 0.788 874 919 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 5.39
5-HYDROXY-10,10-DIMETHYL-6-METHYLIDENEBICYCLO[7.2.0]UNDECAN-2-ONE MSI2A Regular 6.13 223.1683 [M+H]+ 20 3.433 511588 0.864 Isokobusone 5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one HMDB0036791 HMDB C14H22O2 BSFUDCIRZBAPDS-UHFFFAOYSA-N CC1(C)CC2C1CCC(=C)C(O)CCC2=O 687 0.83 809 858 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 6.14
L-ALPHA-ASPARTYL-L-ISOLEUCINE MSI2A Regular 0.755 247.1285 [M+H]+ 20 2.498 1143983 0.985 alpha-Asp-Ile L-alpha-aspartyl-L-isoleucine CHEBI:68599 ChEBI C10H18N2O5 BSWHERGFUNMWGS-HAFWLYHUSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O 937 0.901 954 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.4
GAMMA-AMINOBUTYRIC ACID MSI2A Regular 0.557 104.0702 [M+H]+ 20 1.525 666787 0.982 gamma-Aminobutyric acid 4-aminobutanoic acid Gamma-Aminobutyric acid HMDB0000112 HMDB C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O 727 0.869 981 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 0.84
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A Regular 4.234 318.1812 [M+H]+ 20 2.15 1992921 0.67 (2S)-2-[[(2R,3S)-2-Amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (2S)-2-[[(2R,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 129367330 PubChem C17H23N3O3 BVRPESWOSNFUCJ-NZVBXONLSA-N CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N 766 0.747 857 950 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 4.14
2-(3-KETO-6-METHYL-1,4-BENZOXAZIN-4-YL)ACETIC ACID MSI2A Regular 2.013 222.0756 [M+H]+ 20 1.422 4443209 0.922 (6-Methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid 2-(3-keto-6-methyl-1,4-benzoxazin-4-yl)acetic acid 3239077 PubChem C11H11NO4 BVVMGUNQSDWSQG-UHFFFAOYSA-N CC1=CC2=C(C=C1)OCC(=O)N2CC(=O)O 473 0.66 723 905 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Benzoxazinones 2.88
1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID MSI2A InSource 2.749 236.1279 [M+H]+ 20 1.183 1454418 0.844 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid 95489 PubChem C10H11NO2 BWKMGYQJPOAASG-UHFFFAOYSA-N C1C(NCC2=CC=CC=C21)C(=O)O 277 0.696 821 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines Tetrahydroisoquinolines 2.48
L-SERYL-L-ISOLEUCINE MSI2A Regular 1.488 219.1336 [M+H]+ 20 1.756 10116950 0.965 Ser-Ile L-seryl-L-isoleucine CHEBI:90326 ChEBI C9H18N2O4 BXLYSRPHVMCOPS-ACZMJKKPSA-N N([C@H](C(O)=O)[C@@H](C)CC)C([C@@H](N)CO)=O 970 0.918 975 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.51
[(1-BENZYL-1H-INDAZOL-3-YL)OXY]ACETIC ACID MSI2A InSource 6.406 178.1227 [M+H]+ 40 1.189 1943352 0.808 bendazac [(1-benzyl-1H-indazol-3-yl)oxy]acetic acid CHEBI:31257 ChEBI C16H14N2O3 BYFMCKSPFYVMOU-UHFFFAOYSA-N OC(=O)COc1nn(Cc2ccccc2)c2ccccc12 338 0.684 943 984 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrazoles Indazoles Indazoles 5.55
1-(METHYLAMINO)-3-[2-(TRIFLUOROMETHYL)PHENOXY]PROPAN-2-OL MSI2A Regular 4.575 190.0863 [M+H-H3F3]+ 40 2.601 3893935 1 {2-Hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl}(methyl)amine 1-(methylamino)-3-[2-(trifluoromethyl)phenoxy]propan-2-ol 43188035 PubChem C11H14F3NO2 BYKGDONZKFTWKH-UHFFFAOYSA-N CNCC(COC1=CC=CC=C1C(F)(F)F)O 541 0.758 732 755 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Trifluoromethylbenzenes Trifluoromethylbenzenes 4.27
3-HEXADEC-15-EN-7-YNYL-4-HYDROXY-5-METHYL-TETRAHYDROFURAN-2-ONE MSI2A InSource 11.232 394.2954 [M+H]+ 20 4.249 25327605 0.994 3-Hexadec-15-en-7-ynyl-4-hydroxy-5-methyloxolan-2-one 3-hexadec-15-en-7-ynyl-4-hydroxy-5-methyl-tetrahydrofuran-2-one 45360108 PubChem C21H34O3 CADCSTMAPXTITJ-UHFFFAOYSA-N CC1C(C(C(=O)O1)CCCCCCC#CCCCCCCC=C)O 743 0.705 706 789 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 10.89
2-HYDROXY-2-(4-HYDROXYBENZYL)-3-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-SUCCINIC ACID MSI2A Regular 2.437 177.0545 [M+H-C11H12O7]+ 40 2.073 2967558 0.881 2-Hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 2-hydroxy-2-(4-hydroxybenzyl)-3-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-succinic acid 132331199 PubChem C21H20O10 CAIGUMKGQLGFBR-WEVVVXLNSA-N COC1=C(C=CC(=C1)/C=C/C(=O)OC(C(=O)O)C(CC2=CC=C(C=C2)O)(C(=O)O)O)O 956 0.886 975 983 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.4
5BETA-ANDROSTANE-3BETA,17BETA-DIOL MSI2A Regular 8.479 257.2259 [M+H-2H2O]+ 20 3.11 1332553 1 5beta-androstane-3beta,17beta-diol 5beta-androstane-3beta,17beta-diol LMST02020078 LipidMaps C19H32O2 CBMYJHIOYJEBSB-VXZRPZIYSA-N C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O)[H])C)[H])C 934 0.929 942 964 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.83
(2S,3R)-3-HYDROXY-2-(METHYLAMINO)BUTYRIC ACID MSI2A InSource 0.849 134.0351 [M+H]+ 20 2.761 489774 0.715 N-Methyl-L-threonine (2S,3R)-3-hydroxy-2-(methylamino)butyric acid 7010355 PubChem C5H11NO3 CCAIIPMIAFGKSI-DMTCNVIQSA-N C[C@H]([C@@H](C(=O)O)NC)O 274 0.668 418 824 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 0.86
12(13)-EPOME MSI2A Regular 9.491 279.2312 [M+H-H2O]+ 20 3.683 805968 0.902 12,13-EpOME (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid 12(13)-EpOME HMDB0004702 HMDB C18H32O3 CCPPLLJZDQAOHD-FLIBITNWSA-N CCCCCC1OC1CC=C/CCCCCCCC(O)=O 847 0.855 882 930 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 9.24
METHYL CINNAMATE MSI2A Regular 4.159 163.0754 [M+H]+ 40 2.143 439220 0.832 Methyl cinnamate CHEBI:6857 ChEBI C10H10O2 CCRCUPLGCSFEDV-BQYQJAHWSA-N COC(=O)C=Cc1ccccc1 818 0.72 872 895 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Cinnamic acid esters 4.68
SPIRO[IMIDAZOLIDINE-5,1'-INDANE]-2,4-QUINONE MSI2A InSource 3.717 144.0807 [M+H-CHNO]+ 40 2.391 66821 0.909 2',3'-Dihydro-2H,5H-spiro[imidazolidine-4,1'-indene]-2,5-dione spiro[imidazolidine-5,1'-indane]-2,4-quinone 233815 PubChem C11H10N2O2 CDALGRHRPPTQPM-UHFFFAOYSA-N C1CC2(C3=CC=CC=C31)C(=O)NC(=O)N2 805 0.659 868 914 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolidines Imidazolidines Imidazolidinones 3.02
SINAPOYL ALDEHYDE MSI2A Regular 4.809 177.0547 [M+H-CH4O]+ 40 2.364 1478021 0.879 (E)-sinapaldehyde (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal Sinapoyl aldehyde CHEBI:27949 ChEBI C11H12O4 CDICDSOGTRCHMG-ONEGZZNKSA-N [H]C(=O)C=Cc1cc(OC)c(O)c(OC)c1 798 0.823 886 903 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 3.99
5-[[1-(2-AMINOCARBONYLPYRROLIDIN-1-YL)-3-(1H-IMIDAZOL-5-YL)-1-OXIDANYLIDENE-PROPAN-2-YL]AMINO]-4-AZANYL-5-OXIDANYLIDENE-PENTANOIC ACID MSI2A InSource 1.118 209.1033 [M+H]+ 40 3.048 864424 0.54 4-Amino-5-[[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid 5-[[1-(2-aminocarbonylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]amino]-4-azanyl-5-oxidanylidene-pentanoic acid 14671596 PubChem C16H24N6O5 CDKISEMTCDQDIY-UHFFFAOYSA-N C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)O)N)C(=O)N 798 0.796 860 940 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 2.05
2-[4-(3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]-3-PHENYL-PROPIONIC ACID MSI2A InSource 9.009 540.3632 [M+H]+ 20 2.157 524780 0.918 2-[4-(3,7-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-phenylpropanoic acid 2-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-phenyl-propionic acid 137628355 PubChem C33H49NO5 CEMZGPKUKMFNNF-UHFFFAOYSA-N CC(CCC(=O)NC(CC1=CC=CC=C1)C(=O)O)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C 261 0.655 724 773 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 8.8
(3S,4S,6AR,6BS,8R,8AR,12AS,14BR)-8-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-3-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXY-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID MSI2A Regular 6.093 652.4052 [M+NH4]+ 40 3.696 3181714 0.991 (3S,4S,6Ar,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 56776384 PubChem C35H54O10 CFAJIMXUZRPYDP-GHCUZIKHSA-N C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O 481 0.679 663 772 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 7.05
4-AMINO-N-METHYL-N-PHENYL-BENZENESULFONAMIDE MSI2A InSource 3.992 198.1278 [M+H]+ 40 1.842 2056366 0.959 4-Amino-N-methyl-N-phenylbenzenesulfonamide 4-amino-N-methyl-N-phenyl-benzenesulfonamide 308590 PubChem C13H14N2O2S CFXMWOQQTYMARQ-UHFFFAOYSA-N CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)N 772 0.725 838 859 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aminobenzenesulfonamides 4.72
3ALPHA-3-HYDROXYTIRUCALLA-7,24-DIEN-21-OIC ACID MSI2A Regular 10.303 457.3667 [M+H]+ 20 3.62 3198187 0.926 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid 2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-9-en-14-yl}-6-methylhept-5-enoic acid HMDB0034962 HMDB C30H48O3 CGPBVNAIDFBRJG-UHFFFAOYSA-N CC(C)=CCCC(C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)C(O)=O 614 0.701 727 777 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.58
(3S,10S,13R,14R,17R)-17-[(1R)-1,5-DIMETHYLHEX-4-ENYL]-10,13-DIMETHYL-2,3,4,5,6,7,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2A Regular 11.088 385.3457 [M+H]+ 20 3.417 15571891 0.962 cholesta-8,24-dien-3b-ol (3S,10S,13R,14R,17R)-17-[(1R)-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 20849432 PubChem C27H44O CGSJXLIKVBJVRY-QCVBKAFJSA-N C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4)O)C)C 812 0.835 850 851 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 11.12
L-TYROSYL-L-PHENYLALANINE MSI2A Regular 3.6 329.1498 [M+H]+ 20 1.009 2675690 0.674 Tyr-Phe L-tyrosyl-L-phenylalanine CHEBI:75005 ChEBI C18H20N2O4 CGWAPUBOXJWXMS-HOTGVXAUSA-N N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 704 0.822 948 970 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.69
4-KETO-1H-PYRIDINE-3-CARBOXYLIC ACID MSI2A Regular 0.771 140.034 [M+H]+ 40 2.438 532744 0.805 4-Hydroxynicotinic acid 4-keto-1H-pyridine-3-carboxylic acid 69113 PubChem C6H5NO3 CHCUBGPSZDGABM-UHFFFAOYSA-N C1=CNC=C(C1=O)C(=O)O 642 0.836 845 974 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 0.92
(2E,10E)-11-(1,3-BENZODIOXOL-5-YL)-1-PIPERIDINO-UNDECA-2,10-DIEN-1-ONE MSI2A Regular 10.569 370.2377 [M+H]+ 40 2.987 1469808 0.483 Piperchabamide B (2E,10E)-11-(1,3-benzodioxol-5-yl)-1-piperidino-undeca-2,10-dien-1-one 44453655 PubChem C23H31NO3 CHOLQJRIMZGPNC-QHKWOANTSA-N C1CCN(CC1)C(=O)/C=C/CCCCCC/C=C/C2=CC3=C(C=C2)OCO3 621 0.679 770 812 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 10.49
[(1R,5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHANOL MSI2A Regular 9.523 271.2421 [M+H-H2O]+ 40 3.058 175011 0.729 [(1R,5R,9S,13S)-5,9,13-Trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol [(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol 23872146 PubChem C20H32O CIGQQQTZOIDQQR-SGWMQEFOSA-N C[C@]12CCC3[C@@]4(CCC[C@@](C4CC[C@@]3(C1)C=C2)(C)CO)C 672 0.72 800 880 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 9.02
1-(P-TOLYL)BUTAN-1-ONE MSI2A Regular 6.727 145.1012 [M+H-H2O]+ 40 2.507 351303 0.794 1-(p-Tolyl)butan-1-one 1-(p-tolyl)butan-1-one 77811 PubChem C11H14O CIYAESDXUTVTAL-UHFFFAOYSA-N CCCC(=O)C1=CC=C(C=C1)C 840 0.846 904 955 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 6.8
(1,3,5-TRIMETHYLPYRAZOL-4-YL)METHANOL MSI2A InSource 1.707 199.1441 [M+H]+ 40 2.696 549152 0.769 (1,3,5-Trimethyl-1H-pyrazol-4-yl)methanol (1,3,5-trimethylpyrazol-4-yl)methanol 7172184 PubChem C7H12N2O CIZQKYSGJAQKTI-UHFFFAOYSA-N CC1=C(C(=NN1C)C)CO 688 0.672 749 853 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 2.57
3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2A InSource 2.753 237.1232 [M+H]+ 40 2.878 146468 0.651 3-(2-Hydroxyphenyl)propanoic acid 3-(2-hydroxyphenyl)propanoic acid 3-(2-Hydroxyphenyl)propanoic acid HMDB0033752 HMDB C9H10O3 CJBDUOMQLFKVQC-UHFFFAOYSA-N OC(=O)CCC1=CC=CC=C1O 689 0.65 748 945 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.19
13-ETHYL-8-METHYL-8,15-DIAZAHEXACYCLO[14.2.1.01,9.02,7.010,15.012,17]NONADECA-2,4,6-TRIENE-14,18-DIOL MSI2A InSource 5.63 255.1127 [M+H-H2O]+ 40 3.731 566076 0.915 Aritmina 13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol 2073 PubChem C20H26N2O2 CJDRUOGAGYHKKD-UHFFFAOYSA-N CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C 595 0.671 711 845 NIST17 MSMS Organic compounds Alkaloids and derivatives Ajmaline-sarpagine alkaloids NA Ajmaline-sarpagine alkaloids 6.44
L-THREONYL-L-VALINE MSI2A Regular 1.105 219.1337 [M+H]+ 20 1.731 30907396 0.95 Thr-Val L-threonyl-L-valine CHEBI:90328 ChEBI C9H18N2O4 CKHWEVXPLJBEOZ-VQVTYTSYSA-N C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)O)C(C)C 957 0.911 975 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.01
N-METHYL-7H-PURIN-6-AMINE MSI2A InSource 2.887 266.1245 [M+H]+ 40 2.945 876364 0.925 6-Methyladenine N-methyl-7H-purin-6-amine HMDB0002099 HMDB C6H7N5 CKOMXBHMKXXTNW-UHFFFAOYSA-N CNC1=NC=NC2=C1NC=N2 465 0.762 645 914 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-alkylaminopurines 2.13
2-(HEXYLOXY)BENZAMIDE MSI2A Regular 6.384 205.1223 [M+H-NH3]+ 40 1.832 1303011 0.708 exalamide 2-(hexyloxy)benzamide CHEBI:31585 ChEBI C13H19NO2 CKSJXOVLXUMMFF-UHFFFAOYSA-N CCCCCCOc1ccccc1C(N)=O 655 0.689 731 751 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 5.75
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE MSI2A Regular 1.189 455.1881 [2M+H]+ 20 0.343 24318613 0.987 AC1LOM7R 4-amino-1-[(2S,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one 1223201 PubChem C9H13N3O4 CKTSBUTUHBMZGZ-BBVRLYRLSA-N C1[C@@H]([C@H](O[C@@H]1N2C=CC(=NC2=O)N)CO)O 728 0.751 989 999 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2'-deoxyribonucleosides Pyrimidine 2'-deoxyribonucleosides 1.39
4-OXO-HEXANOIC ACID MSI2A Regular 1.494 113.0595 [M+H-H2O]+ 20 1.625 6734242 0.934 4-keto-n-caproic acid 4-oxo-hexanoic acid LMFA01060009 LipidMaps C6H10O3 CLJBDOUIEHLLEN-UHFFFAOYSA-N C(C(CCC(O)=O)=O)C 760 0.829 925 961 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.33
N-(2,6-DIMETHYLPHENYL)METHANESULFONAMIDE MSI2A Regular 3.517 200.0737 [M+H]+ 40 2.326 1168126 0.671 N-(2,6-Dimethylphenyl)methanesulfonamide N-(2,6-dimethylphenyl)methanesulfonamide 686475 PubChem C9H13NO2S CLMPXVSJALKBTQ-UHFFFAOYSA-N CC1=C(C(=CC=C1)C)NS(=O)(=O)C 576 0.697 747 772 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Sulfanilides Sulfanilides 4.46
(3R)-4-HYDROXY-2-(7-HYDROXYHEPTYL)-3-[(E)-3-HYDROXYOCT-1-ENYL]CYCLOPENTANONE MSI2A Regular 7.324 323.2577 [M+H-H2O]+ 20 3.606 315804 0.829 (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]-1-cyclopentanone (3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentanone 71684369 PubChem C20H36O4 CMHCOGHTKXUQKW-DDJYWPMDSA-N CCCCCC(/C=C/[C@H]1C(CC(=O)C1CCCCCCCO)O)O 343 0.749 622 688 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 7.4
4-HYDROXY-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]-4,5,5-TRIMETHYL-OXAZOLIDIN-2-ONE MSI2A InSource 3.174 210.16 [M+H-H2O]+ 40 1.863 2951669 0.868 4-Hydroxy-3-[2-(1H-imidazol-5-yl)ethyl]-4,5,5-trimethyl-1,3-oxazolidin-2-one 4-hydroxy-3-[2-(1H-imidazol-5-yl)ethyl]-4,5,5-trimethyl-oxazolidin-2-one 5296226 PubChem C11H17N3O3 CMOXPFWUMOGDSY-UHFFFAOYSA-N CC1(C(N(C(=O)O1)CCC2=CN=CN2)(C)O)C 563 0.664 788 828 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azolidines Oxazolidines Oxazolidinones 3.03
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE MSI2A Regular 0.648 144.1019 [M+H]+ 80 1.884 6785239 0.94 1,1-Dimethylpyrrolidinium-2-carboxylate 1,1-dimethylpyrrolidin-1-ium-2-carboxylate 554 PubChem C7H13NO2 CMUNUTVVOOHQPW-UHFFFAOYSA-N C[N+]1(CCCC1C(=O)[O-])C 742 0.751 898 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Proline and derivatives 1.58
L-ISOLEUCYL-L-GLUTAMINE MSI2A Regular 1.855 260.1601 [M+H]+ 20 1.605 3246645 0.802 Ile-Gln L-isoleucyl-L-glutamine CHEBI:74065 ChEBI C11H21N3O4 CNPNWGHRMBQHBZ-ZKWXMUAHSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(O)=O 959 0.889 973 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.42
3-(9H-PYRIDO[3,4-B]INDOL-1-YL)PROPANOIC ACID MSI2A InSource 4.606 310.1186 [M+H-C2H4O2]+ 40 1.796 12393495 0.799 3-(9H-Pyrido[3,4-b]indol-1-yl)propanoic acid 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid 5375436 PubChem C14H12N2O2 CNUHEVWYPKFJHH-UHFFFAOYSA-N C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CCC(=O)O 775 0.802 868 934 NIST17 MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 3.79
COPROCHOLIC ACID MSI2A Regular 8.322 468.3672 [M+NH4]+ 20 0.873 32442026 0.976 Coprocholic acid (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid Coprocholic acid HMDB0000601 HMDB C27H46O5 CNWPIIOQKZNXBB-VCVMUKOKSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(O)=O 935 0.82 958 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 8.68
4-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-3,5,5-TRIMETHYL-1-CYCLOHEX-2-ENONE MSI2A Regular 7.585 161.1324 [M+H-C3H8O2]+ 40 2.565 187122 0.783 4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone 45359455 PubChem C15H24O2 COCUNEQOWXLCIK-YRNVUSSQSA-N CC1=CC(=O)CC(C1CC/C(=C/CO)/C)(C)C 726 0.758 848 903 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 6.77
(Z,12S,13R)-12,13-DIHYDROXYOCTADEC-9-ENOIC ACID MSI2A InSource 7.709 311.2584 [M+H-H2O]+ 20 3.662 1330150 0.926 (9Z,12S,13R)-12,13-Dihydroxy-9-octadecenoic acid (Z,12S,13R)-12,13-dihydroxyoctadec-9-enoic acid 25320868 PubChem C18H34O4 CQSLTKIXAJTQGA-GJGKEFFFSA-N CCCCC[C@H]([C@H](C/C=CCCCCCCCC(=O)O)O)O 916 0.863 932 961 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.08
5-METHYLPYRAZINIC ACID METHYL ESTER MSI2A Regular 2.775 153.0654 [M+H]+ 20 2.521 511804 0.755 Methyl 5-methylpyrazine-2-carboxylate 5-methylpyrazinic acid methyl ester 465065 PubChem C7H8N2O2 CRBOSZMVDHYLJE-UHFFFAOYSA-N CC1=CN=C(C=N1)C(=O)OC 352 0.701 706 957 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazine carboxylic acids and derivatives 2.5
8-TRICYCLO[5.2.1.02,6]DECANYLAMINE MSI2A InSource 6.426 380.2436 [M+H]+ 40 2.936 283095 1 4,7-Methano-1H-inden-5-amine, octahydro-, (3aR,4S,5R,7S,7aR)-rel- 8-tricyclo[5.2.1.02,6]decanylamine 86760 PubChem C10H17N CRGOACNDJXEJHP-UHFFFAOYSA-N C1CC2C(C1)C3CC2CC3N 699 0.664 760 962 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids 5.53
1-METHYL-2,3,4,9-TETRAHYDROPYRIDO[3,4-B]INDOL-7-ONE MSI2A InSource 3.799 319.1289 [M+H]+ 40 4.018 12720656 0.872 1-methyl-2,3,4,9-tetrahydro-beta-carbolin-7-one 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one 5353656 PubChem C12H12N2O CRQDWQWZCNKKAC-UHFFFAOYSA-N CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1 663 0.726 737 905 NIST17 MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 4.54
(2E)-5-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)PENT-2-ENAMIDE MSI2A InSource 6.015 353.1032 [2M+H]+ 40 2.081 1122118 0.901 4,5-Dihydropiperlonguminine (2E)-5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide HMDB0041488 HMDB C16H21NO3 CSGDXLXTJVRNEA-GQCTYLIASA-N CC(C)CNC(=O)C=CCCC1=CC=C2OCOC2=C1 784 0.683 848 917 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 6.76
3-ISOBUTYL-3A,4,5,6-TETRAHYDRO-3H-ISOBENZOFURAN-1-ONE MSI2A Regular 5.364 149.1324 [M+H-CH2O2]+ 40 2.987 599109 0.845 3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one 3-isobutyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one 111213 PubChem C12H18O2 CTMNHOOSFSITGN-UHFFFAOYSA-N CC(C)CC1C2CCCC=C2C(=O)O1 853 0.688 880 950 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isobenzofurans NA Isobenzofurans 5.91
16,16-DIMETHYL-PGA1 MSI2A InSource 8.075 403.2962 [M+H-H2O]+ 40 3.456 1662553 0.992 16,16-dimethyl-PGA1 9-oxo-15R-hydroxy-16,16-dimethyl-10Z,13E-prostadienoic acid 16,16-dimethyl-PGA1 LMFA03010085 LipidMaps C22H36O4 CTQQHQGBBMYJPT-DZFVFWAGSA-N [C@H]1([C@H](C(C=C1)=O)CCCCCCC(O)=O)/C=C/[C@H](C(CCCC)(C)C)O 858 0.803 882 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.39
2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAEN-1-YLOXY]PROPANE-1,3-DIOL MSI2A Regular 11.587 365.3041 [M+H]+ 20 3.554 84469031 0.992 2-Arachidonyl Glycerol ether 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yloxy]propane-1,3-diol HMDB0013657 HMDB C23H40O3 CUJUUWXZAQHCNC-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCCOC(CO)CO 838 0.823 863 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Endocannabinoids NA Endocannabinoids 11.81
1-CYCLOHEXYL-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA MSI2A InSource 3.36 211.144 [M+H-C6H13N]+ 40 1.025 6644211 0.97 1-Cyclohexyl-3-[2-(1H-imidazol-4-yl)ethyl]urea 1-cyclohexyl-3-[2-(1H-imidazol-5-yl)ethyl]urea 4122412 PubChem C12H20N4O CUUHSHWXWNKYDP-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCC2=CN=CN2 500 0.818 940 964 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazoles 3.81
9Z,11E,13E-OCTADECATRIENOIC ACID MSI2A Regular 9.528 279.2309 [M+H]+ 20 3.491 791764 0.871 alpha-eleostearic acid 9Z,11E,13E-octadecatrienoic acid LMFA01030147 LipidMaps C18H30O2 CUXYLFPMQMFGPL-WPOADVJFSA-N C(/C=CC=CC=CCCCC)CCCCCCC(O)=O 702 0.808 832 898 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.21
12-KETODEOXYCHOLIC ACID MSI2A Regular 6.602 391.2843 [M+H]+ 20 2.078 199853890 0.986 12-Ketodeoxycholic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-16-oxotetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid 12-Ketodeoxycholic acid HMDB0000328 HMDB C24H38O4 CVNYHSDFZXHMMJ-VPUMZWJWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC(=O)[C@]12C)[C@H](C)CCC(O)=O 908 0.787 943 997 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 6.86
(2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID MSI2A InSource 8.625 367.2997 [M+H-H2O]+ 40 3.615 1614427 0.961 Tenuigenin (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid 12442762 PubChem C30H45ClO6 CWHJIJJSDGEHNS-MYLFLSLOSA-N C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C 939 0.901 949 974 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 12-alpha-hydroxysteroids 8.56
METHYL 4BETA-ACETYLOXY-3BETA-HYDROXY-16-METHOXY-1-METHYL-6,7-DIDEHYDRO-2BETA,5ALPHA,12BETA,19ALPHA-ASPIDOSPERMIDINE-3ALPHA-CARBOXYLATE MSI2A InSource 7.038 202.123 [M+H-C2H4O2]+ 40 3.065 1671350 0.923 vindoline methyl 4beta-acetyloxy-3beta-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate CHEBI:16380 ChEBI C25H32N2O6 CXBGOBGJHGGWIE-ACSXSLCXSA-N [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)OC(=O)C)(C(=O)OC)O)[H] 750 0.731 814 837 NIST17 MSMS Organic compounds Alkaloids and derivatives Plumeran-type alkaloids NA Plumeran-type alkaloids 6.53
CAR(8:0) MSI2A Regular 4.87 288.217 [M+H]+ 40 0.987 2714420 0.997 L-Octanoylcarnitine (3R)-3-(octanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(8:0) HMDB0000791 HMDB C15H29NO4 CXTATJFJDMJMIY-CYBMUJFWSA-N CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 619 0.776 952 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 5.63
1-ACETYLPYRROLIDINE-2-CARBOXAMIDE MSI2A InSource 1.301 115.0946 [M+H-C2H2O]+ 20 1.646 749026 0.592 1-Acetyl-2-pyrrolidinecarboxamide 1-acetylpyrrolidine-2-carboxamide 314477 PubChem C7H12N2O2 CXURPNUIYCJENH-UHFFFAOYSA-N CC(=O)N1CCCC1C(=O)N 622 0.741 948 974 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.64
(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-TRIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A Regular 8.71 271.2421 [M+H-2H2O]+ 40 2.918 252238 0.825 1a-Methyl-5a-androstan-3a,17b-diol (1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 70359490 PubChem C20H34O2 CYBREHOEFDYISP-MBYHYQHRSA-N C[C@H]1C[C@H](C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C)O 581 0.701 746 906 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.98
TETRAHYDRODEOXYCORTICOSTERONE MSI2A Regular 8.375 317.2468 [M+H-H2O]+ 20 3.799 699930 0.978 Tetrahydrodeoxycorticosterone 2-hydroxy-1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]ethan-1-one Tetrahydrodeoxycorticosterone HMDB0000879 HMDB C21H34O3 CYKYBWRSLLXBOW-GDYGHMJCSA-N [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C 738 0.85 797 894 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.47
ABRINE MSI2A Regular 2.394 219.1125 [M+H]+ 20 1.761 1234160 0.917 ABRINE 160511 PubChem C12H14N2O2 CZCIKBSVHDNIDH-NSHDSACASA-N CNC(CC1=CNC2=CC=CC=C21)C(=O)O 968 0.875 977 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 2.95
2-(3-CARBOXYPROPANOYLAMINO)-4-(METHYLTHIO)BUTYRIC ACID MSI2A Regular 0.82 150.0584 [M+H-C4H4O3]+ 20 1.943 31401317 0.967 N-(3-Carboxy-1-oxopropyl)-DL-methionine 2-(3-carboxypropanoylamino)-4-(methylthio)butyric acid 248487 PubChem C9H15NO5S CZFFMUMOBDIXJU-UHFFFAOYSA-N CSCCC(C(=O)O)NC(=O)CCC(=O)O 992 0.924 994 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.24
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,5R,6AR,6BS,8AS,12AS,14BR)-8A-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-3,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,5-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-4-METHYLOL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 5.446 480.8012 [M+H-C5H10O5]+ 40 3.861 334215 0.339 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,5R,6Ar,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,5R,6aR,6bS,8aS,12aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxycarbonyl-2,5-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 75411979 PubChem C57H90O28 CZNBGVTXGUCZPQ-LEVKXRSTSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(C[C@H](C7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)O)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O 583 0.738 720 883 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 5.87
2-CHLORO-N-(1-CYANOCYCLOHEPTYL)ACETAMIDE MSI2A InSource 4.129 258.17 [M+H-C2H2ClN]+ 40 2.562 493211 0.815 2-Chloro-N-(1-cyanocycloheptyl)acetamide 2-chloro-N-(1-cyanocycloheptyl)acetamide 12945476 PubChem C10H15ClN2O CZNVYLAMYMEXHO-UHFFFAOYSA-N C1CCCC(CC1)(C#N)NC(=O)CCl 599 0.676 677 768 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid amides 4.66
(6AR,9R)-N,7-DIMETHYL-N-PROPYL-6,6A,8,9-TETRAHYDRO-4H-INDOLO[4,3-FG]QUINOLINE-9-CARBOXAMIDE MSI2A Regular 6.411 197.1082 [M+H-C7H13ON]+ 80 2.219 9442841 0.973 LAMPA (6aR,9R)-N,7-dimethyl-N-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide 13932543 PubChem C20H25N3O CZRJGQXHVRNZRZ-RDTXWAMCSA-N CCCN(C)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C 532 0.736 771 792 NIST17 MSMS Organic compounds Alkaloids and derivatives Ergoline and derivatives Lysergic acids and derivatives Lysergic acids and derivatives 6.87
1-[8-[6-[(3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL)OXYMETHYL]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-7-HYDROXY-1-(4-HYDROXYBENZYL)-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL]ETHANONE MSI2A InSource 3.854 314.1751 [M+H]+ 40 3.718 1272127 0.759 1-[8-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone 1-[8-[6-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-7-hydroxy-1-(4-hydroxybenzyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone 45783183 PubChem C29H37NO13 CZSDLEOHLKBTSI-UHFFFAOYSA-N CC(=O)N1CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O 632 0.679 752 918 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Benzylisoquinolines Benzylisoquinolines 4.57
DGDG O-22:6_2:0 MSI2A InSource 7.604 484.3621 [M+NH4]+ 20 0.887 33660054 0.99 DGDG O-22:6_2:0 MDLB:0204707 MS-DIAL LipidBlast C39H62O14 DANDZYSHYAFYNQ-JDPCYWKWNA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(C)=O 298 0.673 794 806 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosyldiradylglycerols 7.79
(2-CHLOROPHENYL)(6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL)ACETIC ACID MSI2A InSource 4.237 296.105 [M+H]+ 40 2.037 15093050 0.969 clopidogrel carboxylic acid (2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)acetic acid CHEBI:83504 ChEBI C15H14ClNO2S DCASRSISIKYPDD-UHFFFAOYSA-N OC(=O)C(N1CCc2sccc2C1)c1ccccc1Cl 955 0.848 966 986 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 4.83
2,3-DIHYDROXYPROPYL (5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOATE MSI2A Regular 11.198 379.2833 [M+H]+ 20 3.862 53626068 1 1-arachidonoylglycerol 2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate CHEBI:75612 ChEBI C23H38O4 DCPCOKIYJYGMDN-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)OCC(O)CO 627 0.696 688 820 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Monoacylglycerols 11.2
(1S,2S,3E,7R,11E,13R)-2-HYDROXY-7-METHYL-6-OXABICYCLO[11.3.0]HEXADECA-3,11-DIEN-5-ONE MSI2A Regular 6.593 247.1685 [M+H-H2O]+ 20 3.725 2317932 0.954 (1S,2S,3E,7R,11E,13R)-2-Hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (1S,2S,3E,7R,11E,13R)-2-hydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 124544298 PubChem C16H24O3 DDFOHHVPBOQQDW-FUDLCGMLSA-N C[C@@H]1CCC/C=C/[C@H]2CCC[C@@H]2[C@H](/C=C/C(=O)O1)O 768 0.803 824 875 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 6.82
2-(METHYLAMINO)-1-PHENYL-BUTAN-1-ONE MSI2A Regular 5.435 178.1227 [M+H]+ 40 1.67 18444669 0.818 Buphedrone 2-(methylamino)-1-phenyl-butan-1-one 53249194 PubChem C11H15NO DDPMGIMJSRUULN-UHFFFAOYSA-N CCC(C(=O)C1=CC=CC=C1)NC 544 0.68 727 746 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 6.17
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIACETOXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER MSI2A InSource 11.145 361.2718 [M+H+NH3]+ 40 2.374 3157198 1 Methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester 21723378 PubChem C29H46O6 DESKMGPXRKEZPC-XEYIWHDDSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C 891 0.79 899 941 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Bile acids, alcohols and derivatives 10.99
1-(4-ETHYLPHENYL)-5-KETO-PYRROLIDINE-3-CARBOXYLIC ACID MSI2A Regular 3.134 216.1018 [M+H-H2O]+ 40 3.097 950429 0.81 1-(4-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid 1-(4-ethylphenyl)-5-keto-pyrrolidine-3-carboxylic acid 2900602 PubChem C13H15NO3 DFTUTKZCUVWXKB-UHFFFAOYSA-N CCC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O 570 0.67 733 766 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 3.73
6-METHYLPYRIDIN-3-OL MSI2A Regular 0.85 110.0596 [M+H]+ 80 2.387 31659168 0.959 5-Hydroxy-2-methylpyridine 6-methylpyridin-3-ol 14275 PubChem C6H7NO DHLUJPLHLZJUBW-UHFFFAOYSA-N CC1=NC=C(C=C1)O 539 0.736 731 757 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 1.62
1-METHYL-4-(1-METHYLPYRROLIDIN-2-YL)-9H-BETA-CARBOLINE MSI2A Regular 6.062 183.0917 [M+H-C5H9N]+ 80 1.65 11512676 0.956 9H-Pyrido(3,4-b)indole, 1-methyl-4-(1-methyl-2-pyrrolidinyl)-, (S)- 1-methyl-4-(1-methylpyrrolidin-2-yl)-9H-beta-carboline 5748597 PubChem C17H19N3 DIZAFWUMCZPYGF-UHFFFAOYSA-N CC1=NC=C(C2=C1NC3=CC=CC=C32)C4CCCN4C 663 0.773 906 907 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids Harmala alkaloids 6.95
3-CETYL-4-METHOXY-5-METHYL-TETRAHYDROFURAN-2-ONE MSI2A Regular 12.319 309.3145 [M+H-CH2O2]+ 20 3.299 232318 0.884 3-Hexadecyl-4-methoxy-5-methyloxolan-2-one 3-cetyl-4-methoxy-5-methyl-tetrahydrofuran-2-one 23872036 PubChem C22H42O3 DJNFXUFERDZHCD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC1C(C(OC1=O)C)OC 402 0.654 690 848 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 12.22
5A-ANDROSTAN-3B-OL MSI2A InSource 9.274 370.2684 [M+H-H2O]+ 20 3.518 1368228 0.767 5a-Androstan-3b-ol (1S,2S,5S,7S,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-ol HMDB0005830 HMDB C19H32O DJTOLSNIKJIDFF-LOVVWNRFSA-N [H][C@@]12CCC[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C 829 0.749 851 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 9.21
(1R,2R,5S,7R,9S)-2,6,6-TRIMETHYL-8-METHYLENE-TRICYCLO[5.3.1.01,5]UNDECAN-9-OL MSI2A Regular 7.582 203.1794 [M+H-H2O]+ 40 2.8 233473 1 Unii-Y1BG060725 (1R,2R,5S,7R,9S)-2,6,6-trimethyl-8-methylene-tricyclo[5.3.1.01,5]undecan-9-ol 7076814 PubChem C15H24O DJYWGTBEZVORGE-DYTIKBOPSA-N C[C@@H]1CC[C@@H]2[C@@]13C[C@H](C2(C)C)C(=C)[C@H](C3)O 669 0.709 789 928 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Cedrane and isocedrane sesquiterpenoids 7.64
BETA-MURICHOLIC ACID MSI2A Regular 6.424 391.2844 [M+H-H2O]+ 20 2.452 59058932 0.985 3a,6b,7b-Trihydroxy-5b-cholanoic acid (4R)-4-[(1S,2R,5R,7R,8S,9R,10S,11S,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanoic acid Beta-muricholic acid HMDB0000415 HMDB C24H40O5 DKPMWHFRUGMUKF-CRKPLTDNSA-N [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C 714 0.697 859 887 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 6.65
(2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL MSI2A Regular 1.317 325.1128 [M+H-H2O]+ 20 1.949 9506740 0.999 Polymaltose (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal 181526 PubChem C12H22O11 DKXNBNKWCZZMJT-WUJBLJFYSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O 820 0.725 902 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.03
(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLIC ACID ETHYL ESTER MSI2A InSource 4.125 476.3067 [M+H-C2H6O]+ 40 3.068 424679 0.655 Ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid ethyl ester 6439771 PubChem C13H16O5 DMQNLOWHFHPWEA-AATRIKPKSA-N CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC 796 0.8 851 945 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 4.85
1-METHYL-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACID MSI2A Regular 1.521 124.0756 [M+H-H2O]+ 40 1.721 1412627 0.943 Arecaidine 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid HMDB0030352 HMDB C7H11NO2 DNJFTXKSFAMXQF-UHFFFAOYSA-N CN1CCC=C(C1)C(O)=O 506 0.665 822 841 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 1.55
(1S,4S,12S,13R,16R,17R)-17-(HYDROXYMETHYL)-12-METHYL-8-OXAPENTACYCLO[14.2.1.0(1,13).0(4,12).0(5,9)]NONADECA-5(9),6-DIEN-17-OL MSI2A InSource 6.567 319.2422 [M+H-3H2O]+ 40 3.628 7098584 0.967 cafestol (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0(1,13).0(4,12).0(5,9)]nonadeca-5(9),6-dien-17-ol CHEBI:3291 ChEBI C20H28O3 DNJVYWXIDISQRD-HWUKTEKMSA-N [C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(CC4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO 928 0.88 932 943 NIST17 MSMS Organic compounds Organoheterocyclic compounds Naphthofurans NA Naphthofurans 7.02
(Z)-9,12,13-TRIHYDROXYOCTADEC-15-ENOIC ACID MSI2A Regular 6.288 277.2157 [M+H-3H2O]+ 20 3.899 3492695 0.761 MEGxp0_001061 (Z)-9,12,13-trihydroxyoctadec-15-enoic acid 24066906 PubChem C18H34O5 DNWUYCUUEGGVPR-CLTKARDFSA-N CC/C=CCC(C(CCC(CCCCCCCC(=O)O)O)O)O 886 0.904 899 976 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 5.69
DIBUTYL PHTHALATE MSI2A Regular 8.717 279.1592 [M+H]+ 20 0.561 1213347 0.919 Dibutyl phthalate 1,2-dibutyl benzene-1,2-dicarboxylate Dibutyl phthalate HMDB0033244 HMDB C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC 598 0.779 983 999 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.11
(8Z,14Z)-EICOSA-8,14-DIENOIC ACID MSI2A InSource 11.827 308.294 [M+H-H2O]+ 20 3.763 809024 0.998 Eicosadienoic Acid (8Z,14Z) (8Z,14Z)-eicosa-8,14-dienoic acid 445586 PubChem C20H36O2 DONHHCGFNMNGPH-ASZCUJMBSA-N CCCCC/C=CCCCC/C=CCCCCCCC(=O)O 742 0.815 803 933 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.4
5-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID MSI2A InSource 7.584 340.2715 [M+H-CH4O3]+ 40 3.833 640960 0.991 5-[(Z)-5-Hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 5-[(Z)-5-hydroxy-3-methyl-pent-3-enyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid 19971046 PubChem C20H32O3 DOYKMKZYLAAOGH-UVTDQMKNSA-N C/C(=C/CO)/CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C 752 0.778 825 881 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.18
ISONIPECOTAMIDE MSI2A Regular 1.293 112.0752 [M+H-NH3]+ 20 1.226 2989884 0.982 4-Piperidinecarboxamide isonipecotamide 3772 PubChem C6H12N2O DPBWFNDFMCCGGJ-UHFFFAOYSA-N C1CNCCC1C(=O)N 710 0.666 933 957 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxamides 1.25
4-KETO-4-[3-METHYL-5-(5,6,7-TRIHYDROXY-1,2,4A,5-TETRAMETHYL-DECALIN-1-YL)PENTOXY]BUTYRIC ACID MSI2A Regular 5.815 389.2686 [M+H-3H2O]+ 40 4.135 54537005 0.98 4-[3-Methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)pentoxy]-4-oxobutanoic acid 4-keto-4-[3-methyl-5-(5,6,7-trihydroxy-1,2,4a,5-tetramethyl-decalin-1-yl)pentoxy]butyric acid 60208904 PubChem C24H42O7 DQOOFQPFNNGTHL-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC(C)CCOC(=O)CCC(=O)O)CC(C(C2(C)O)O)O)C 679 0.685 733 930 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 6.59
L-ISOLEUCYL-L-THREONINE MSI2A InSource 2.087 159.1493 [M+H]+ 40 1.641 12787401 0.967 Ile-Thr L-isoleucyl-L-threonine CHEBI:141441 ChEBI C10H20N2O4 DRCKHKZYDLJYFQ-YWIQKCBGSA-N N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@@H](C)CC 275 0.69 947 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.4
3-(1-HYDROXY-5-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE MSI2A InSource 3.713 195.1206 [M+H-2H2O-H2O]+ 20 2.879 545774 0.787 MCULE-6532932932 3-(1-hydroxy-5-methyl-hexyl)-5-methylol-tetrahydrofuran-2-one 57509302 PubChem C12H22O4 DRHZNTAKNLCGTI-UHFFFAOYSA-N CC(C)CCCC(C1CC(OC1=O)CO)O 415 0.658 535 863 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 4.49
(2E,4E,14E)-15-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-PENTADECA-2,4,14-TRIENAMIDE MSI2A Regular 11.635 412.2841 [M+H]+ 20 2.777 936832 0.686 Brachystamide B (2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-isobutyl-pentadeca-2,4,14-trienamide 10047263 PubChem C26H37NO3 DRMOIHOBUYFDKF-HMZUNPFJSA-N CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2 323 0.696 605 751 MONA Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 12.09
1-(TERT-BUTYLAMINO)-3-PHENOXY-PROPAN-2-OL MSI2A InSource 4.577 238.1438 [M+H]+ 40 2.354 397694 0.964 1-(Tert-butylamino)-3-phenoxypropan-2-ol 1-(tert-butylamino)-3-phenoxy-propan-2-ol 3123921 PubChem C13H21NO2 DTCRATFVXVJSBT-UHFFFAOYSA-N CC(C)(C)NCC(COC1=CC=CC=C1)O 805 0.721 852 957 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 5.06
(2R)-6-ACETAMIDO-2-AMINO-HEXANOIC ACID MSI2A InSource 0.725 189.1594 [M+H]+ 20 2.118 2193385 0.485 H-D-LYS(AC)-OH (2R)-6-acetamido-2-amino-hexanoic acid 6994067 PubChem C8H16N2O3 DTERQYGMUDWYAZ-SSDOTTSWSA-N CC(=O)NCCCC[C@H](C(=O)O)N 733 0.763 851 928 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues D-alpha-amino acids 1.22
ALFAXALONE MSI2A Regular 7.258 315.232 [M+H-H2O]+ 40 3.625 925635 0.784 Alfaxalone (1S,2S,5R,7S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-17-one DB11371 DrugBank C21H32O3 DUHUCHOQIDJXAT-OLVMNOGESA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C)C(C)=O 733 0.793 799 951 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.33
(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC ACID MSI2A InSource 4.58 468.2491 [M+H-C6H10O5]+ 40 2.404 3852517 0.994 (5Z)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid (5Z)-4-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid 133053892 PubChem C25H30O12 DUNFAZHEVVYXGG-KOVLKZNOSA-N CC1=C(/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C(C1)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C(=O)O 740 0.699 810 847 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.69
METHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2A Regular 10.404 293.2468 [M+H]+ 20 3.223 17825410 0.975 methyl linolenate methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate CHEBI:133634 ChEBI C19H32O2 DVWSXZIHSUZZKJ-YSTUJMKBSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC 978 0.938 974 988 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11.03
2-ACETAMIDO-2-DEOXY-D-GALACTITOL MSI2A Regular 0.656 224.1122 [M+H]+ 20 3.034 20871855 0.951 N-acetyl-D-galactosaminitol 2-acetamido-2-deoxy-D-galactitol CHEBI:53480 ChEBI C8H17NO6 DWAICOVNOFPYLS-OSMVPFSASA-N CC(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO 985 0.969 984 991 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 1.28
(2R,3R)-2,3-BIS[(3-HYDROXYPHENYL)METHYL]BUTANE-1,4-DIOL MSI2A InSource 5.08 267.1376 [M+H]+ 20 1.856 19208060 0.97 Enterodiol (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol HMDB0005056 HMDB C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 902 0.836 952 955 MONA Organic compounds Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Dibenzylbutanediol lignans 5.5
2-(4-PYRIDYL)ETHANOL MSI2A InSource 2.32 187.0615 [M+H]+ 40 2.754 448816 0.428 4-Pyridineethanol 2-(4-pyridyl)ethanol 72921 PubChem C7H9NO DWPYQDGDWBKJQL-UHFFFAOYSA-N C1=CN=CC=C1CCO 481 0.671 642 746 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 2.56
LEUCROSE MSI2A InSource 0.732 342.1397 [M+NH4]+ 20 2.381 68412597 0.989 Leucrose (3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one Leucrose 165577 PubChem C12H22O11 DXALOGXSFLZLLN-WTZPKTTFSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H](C(=O)CO)O)O)O)O)O)O 827 0.734 867 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.11
3ALPHA-HYDROXY-7-OXO-5BETA-CHOLAN-24-OIC ACID MSI2A Regular 6.439 373.2729 [M+H-H2O]+ 20 2.88 43808527 0.982 7-oxolithocholic acid 3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid LMST04010150 LipidMaps C24H38O4 DXOCDBGWDZAYRQ-AURDAFMXSA-N C1C[C@H](C[C@]2(CC([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)([C@@]12C)[H])[H])=O)[H])O 894 0.711 932 953 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 6.7
(1-PROPYL-3-PIPERIDYL)AMINE MSI2A InSource 2.67 246.1335 [M+H-NH3]+ 40 2.999 765597 0.936 1-Propylpiperidin-3-amine (1-propyl-3-piperidyl)amine 18464262 PubChem C8H18N2 DXTMBWZGZFPDLS-UHFFFAOYSA-N CCCN1CCCC(C1)N 601 0.738 751 967 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.51
3-{3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-2-YL}PROPANOIC ACID MSI2A Regular 1.702 208.0713 [M+H]+ 20 1.304 2514740 0.946 triazolopropionic acid 3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoic acid HMDB0061058 HMDB C9H9N3O3 DXVGDKXFBVHCCE-UHFFFAOYSA-N OC(=O)CCN1N=C2C=CC=CN2C1=O 773 0.878 961 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Triazoles Aryl 1,2,4-triazolones 1.84
L-TRYPTOPHYL-L-PROLINE MSI2A Regular 3.203 302.15 [M+H]+ 20 2.456 42089759 0.737 Trp-Pro L-tryptophyl-L-proline CHEBI:141449 ChEBI C16H19N3O3 DXYQIGZZWYBXSD-JSGCOSHPSA-N C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N3[C@H](C(=O)O)CCC3 874 0.779 899 978 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.55
L-TRYPTOPHYL-L-LYSINE MSI2A InSource 2.648 307.2017 [M+H]+ 40 3.68 1002510 0.362 Trp-Lys L-tryptophyl-L-lysine CHEBI:74872 ChEBI C17H24N4O3 DZHDVYLBNKMLMB-ZFWWWQNUSA-N NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O 537 0.651 673 793 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.03
17-OCTADECYNOIC ACID MSI2A InSource 12.013 263.2725 [M+H-H2O]+ 20 3.221 440930 0.543 17-octadecynoic acid LMFA01030575 LipidMaps C18H32O2 DZIILFGADWDKMF-UHFFFAOYSA-N C(O)(=O)CCCCCCCCCCCCCCCC#C 770 0.871 859 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.12
L-METHIONYL-L-PROLINE MSI2A Regular 2.188 247.11 [M+H]+ 20 1.425 22082278 0.961 Met-Pro L-methionyl-L-proline CHEBI:73612 ChEBI C10H18N2O3S DZMGFGQBRYWJOR-YUMQZZPRSA-N CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 923 0.934 974 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.6
(4AR,5R,6AR,6AS,6BR,8AR,9R,10S,12AR,14BS)-5,10-DIHYDROXY-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2A InSource 9.242 301.2526 [M+H-H2O]+ 40 3.233 491746 0.433 Caulophyllogenin (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 104361 PubChem C30H48O5 FABOBEOYNMHSHB-UAWZMHPWSA-N C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O 545 0.66 620 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 9.07
L-PHENYLALANYL-L-LYSINE MSI2A Regular 2.64 294.1813 [M+H]+ 40 2.41 1938946 0.936 Phe-Lys L-phenylalanyl-L-lysine CHEBI:141443 ChEBI C15H23N3O3 FADYJNXDPBKVCA-STQMWFEESA-N C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CCCCN 863 0.77 908 980 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.93
(2S,3R,4S,5S,6R)-2-[[(1S,4AR,7AS)-7-METHYLOL-1,4A,5,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-1-YL]OXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 2.517 151.0972 [M+H-H2O-C6H10O5]+ 20 2.568 234568 0.44 (2S,3R,4S,5S,6R)-2-[[(1S,4Ar,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-methylol-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol 10359257 PubChem C15H22O8 FCHJZJFIDNMNBS-CLBXSRGTSA-N C1C=C([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO 739 0.673 793 894 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Iridoid O-glycosides 2.78
1-BENZYL-4-PHENYL-PIPERIDIN-4-OL MSI2A InSource 7.587 178.1228 [M+H-H2O]+ 40 1.148 3860873 0.873 1-Benzyl-4-phenylpiperidin-4-ol 1-benzyl-4-phenyl-piperidin-4-ol 97333 PubChem C18H21NO FCLMXEAPEVBCKQ-UHFFFAOYSA-N C1CN(CCC1(C2=CC=CC=C2)O)CC3=CC=CC=C3 377 0.661 960 982 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Benzylpiperidines N-benzylpiperidines 7.34
3ALPHA-HYDROXY-2ALPHA-METHYL-5ALPHA-ANDROSTAN-17-ONE MSI2A Regular 7.678 287.2363 [M+H-H2O]+ 20 3.475 561810 1 3alpha-Hydroxy-2alpha-methyl-5alpha-androstan-17-one CHEBI:79480 ChEBI C20H32O2 FDGQIVOIHOIMNK-URBDGJAYSA-N C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C[C@@H]1O 758 0.825 826 898 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.24
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID MSI2A Regular 6.685 199.1481 [M+H-2H2O]+ 40 2.813 640456 1 valerenic acid (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid CHEBI:9921 ChEBI C15H22O2 FEBNTWHYQKGEIQ-SUKRRCERSA-N [H][C@]12CCC(C)=C1[C@@H](CC[C@H]2C)C=C(/C)C(O)=O 847 0.815 901 964 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 6.78
4-(3-HYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)VALERIC ACID MSI2A InSource 7.767 786.5959 [M+H]+ 20 1.587 48739331 0.998 AC1N11MC 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid 3972785 PubChem C24H38O3 FEGCPHIPSRBREU-UHFFFAOYSA-N CC(CCC(=O)O)C1CCC2C1(C=CC3C2CCC4C3(CCC(C4)O)C)C 699 0.757 871 888 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 8.52
2,3,4,5-TETRAHYDRO-1H-[1,4]DIAZEPIN[1,2-A]INDOLE MSI2A InSource 5.711 185.1077 [M+H]+ 40 3.03 242790 0.743 Azepindole 2,3,4,5-tetrahydro-1H-[1,4]diazepin[1,2-a]indole 33471 PubChem C12H14N2 FEJCIXJKPISCJV-UHFFFAOYSA-N C1CNCC2=CC3=CC=CC=C3N2C1 620 0.667 766 897 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 5.74
6-METHOXY-2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-7-OL MSI2A Regular 4.368 194.1176 [M+H]+ 40 2.904 392523 0.959 Corypalline 6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 280225 PubChem C11H15NO2 FELOSQQXIHRUSH-UHFFFAOYSA-N CN1CCC2=CC(=C(C=C2C1)O)OC 496 0.658 728 797 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines Tetrahydroisoquinolines 4.61
(5R)-5-HYDROXY-4-{(2R,6R)-6-HYDROXY-5-[(3E)-4-METHYL-6-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)HEX-3-EN-1-YL]-3,6-DIHYDRO-2H-PYRAN-2-YL}FURAN-2(5H)-ONE MSI2A Regular 9.327 417.2616 [M+H]+ 40 3.358 257341 0.559 manoalide (5R)-5-hydroxy-4-{(2R,6R)-6-hydroxy-5-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl}furan-2(5H)-one CHEBI:66666 ChEBI C25H36O5 FGJIDQWRRLDGDB-CPIXEKRISA-N CC(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O 401 0.706 674 805 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 9.36
2R,5,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIEN-1-YL]-3,4-DIHYDRO-2H-CHROMEN-6-OL MSI2A InSource 13.066 411.3216 [M+H]+ 20 3.771 1464992 0.514 beta-tocotrienol 2R,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol LMPR02020055 LipidMaps C28H42O2 FGYKUFVNYVMTAM-WAZJVIJMSA-N CC1=C2CC[C@@](CCC=C(CCC=C(CCC=C(C)C)/C)/C)(OC2=C(C=C1O)C)C 830 0.776 864 917 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocotrienols 12.11
1,2-DIHYDROXYHEPTADEC-16-YN-4-YL ACETATE MSI2A Regular 9.075 309.2422 [M+H-H2O]+ 20 2.842 12872871 0.988 Avocadyne 4-acetate 1,2-dihydroxyheptadec-16-yn-4-yl acetate HMDB0031049 HMDB C19H34O4 FHGZOCAZNHYWAL-UHFFFAOYSA-N CC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO 978 0.906 983 991 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.02
1-METHYLHISTAMINE MSI2A InSource 2.249 168.1129 [M+H]+ 20 1.127 4682162 0.835 1-Methylhistamine 2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine 1-Methylhistamine HMDB0000898 HMDB C6H11N3 FHQDWPCFSJMNCT-UHFFFAOYSA-N CN1C=NC(CCN)=C1 293 0.681 847 999 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 2-arylethylamines 1.89
(1R,3AS,5AR,5BR,11AR,13AR)-7-HYDROXY-1-ISOPROPENYL-9-KETO-5A,5B,8,8,11A-PENTAMETHYL-2,3,4,5,6,7,7A,10,11,11B,12,13,13A,13B-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID MSI2A Regular 9.276 471.347 [M+H]+ 40 3.26 130501 0.895 (1R,3As,5aR,5bR,11aR,13aR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (1R,3aS,5aR,5bR,11aR,13aR)-7-hydroxy-1-isopropenyl-9-keto-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 24011690 PubChem C30H46O4 FIADIPXEFYWJQV-POYRUVRTSA-N CC(=C)[C@@H]1CC[C@]2(C1[C@H]3CCC4[C@]5(CCC(=O)C(C5C(C[C@]4([C@@]3(CC2)C)C)O)(C)C)C)C(=O)O 459 0.653 678 852 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 9.75
(Z)-EICOS-2-ENOIC ACID MSI2A Regular 11.536 275.2731 [M+H-2H2O]+ 20 2.505 1734104 0.905 Eicosenoic acid, (Z)- (Z)-eicos-2-enoic acid 46234793 PubChem C20H38O2 FIKTURVKRGQNQD-HNENSFHCSA-N CCCCCCCCCCCCCCCCC/C=CC(=O)O 859 0.927 922 943 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.53
(Z)-5,8,11-TRIHYDROXYOCTADEC-9-ENOIC ACID MSI2A Regular 5.397 295.2259 [M+H-2H2O]+ 20 3.904 48630950 0.954 ACon1_001387 (Z)-5,8,11-trihydroxyoctadec-9-enoic acid 24096399 PubChem C18H34O5 FITAKYVPWCVTII-QBFSEMIESA-N CCCCCCCC(/C=CC(CCC(CCCC(=O)O)O)O)O 940 0.9 944 951 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 5.67
L-LYSYL-L-ISOLEUCINE MSI2A Regular 2.036 260.1966 [M+H]+ 20 1.841 6389132 1 Lys-Ile L-lysyl-L-isoleucine CHEBI:74559 ChEBI C12H25N3O3 FMIIKPHLJKUXGE-GUBZILKMSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O 975 0.911 982 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.35
ETHYL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2A InSource 11.231 395.2959 [M+H]+ 20 4.19 2415464 0.931 ethyl linoleate ethyl (9Z,12Z)-octadeca-9,12-dienoate CHEBI:31572 ChEBI C20H36O2 FMMOOAYVCKXGMF-MURFETPASA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OCC 711 0.655 708 905 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11.5
2-AMINO-5-METHYL-HEXANOIC ACID MSI2A Regular 2.141 146.1175 [M+H]+ 20 1.743 1139529 0.6 2-Amino-5-methylhexanoic acid 2-amino-5-methyl-hexanoic acid 220783 PubChem C7H15NO2 FMUMEWVNYMUECA-UHFFFAOYSA-N CC(C)CCC(C(=O)O)N 659 0.75 908 995 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.65
NOTOGINSENOSIDE R2 MSI2A InSource 6.625 309.2578 [M+H-C11H22O11]+ 40 3.403 1164537 0.972 Notoginsenoside R2 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol HMDB0035362 HMDB C41H70O13 FNIRVWPHRMMRQI-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O 911 0.818 901 953 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 7.19
N-(2-FLUOROPHENYL)-2-PHENOXY-PROPIONAMIDE MSI2A Regular 5.375 121.0649 [M+H-C7H6FNO]+ 40 1.833 1360152 0.912 N-(2-Fluorophenyl)-2-phenoxypropanamide N-(2-fluorophenyl)-2-phenoxy-propionamide 2889924 PubChem C15H14FNO2 FOMSAFIEOXGYOB-UHFFFAOYSA-N CC(C(=O)NC1=CC=CC=C1F)OC2=CC=CC=C2 826 0.83 904 956 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 6.25
N8-ACETYLSPERMIDINE MSI2A Regular 2.686 188.1757 [M+H]+ 40 1.376 33225441 0.966 N8-Acetylspermidine N-{4-[(3-aminopropyl)amino]butyl}acetamide N8-Acetylspermidine HMDB0002189 HMDB C9H21N3O FONIWJIDLJEJTL-UHFFFAOYSA-N CC(=O)NCCCCNCCCN 761 0.716 838 872 NIST17 MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids 2.98
ACETIC ACID [(1R,2S,5S,6R,9S,10S,13S)-2,6-DIHYDROXY-5,9-DIMETHYL-14-METHYLENE-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANYL]METHYL ESTER MSI2A InSource 7.353 383.2946 [M+NH4]+ 40 3.494 211523 1 [(1R,2S,5S,6R,9S,10S,13S)-2,6-Dihydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate acetic acid [(1R,2S,5S,6R,9S,10S,13S)-2,6-dihydroxy-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl ester 497896 PubChem C22H34O4 FOSUPIBQARPELG-FOYJWTFCSA-N CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)C)O)C 656 0.723 768 884 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 7.16
N-(5-ACETAMIDOPENTYL)ACETAMIDE MSI2A Regular 2.458 187.1438 [M+H]+ 20 1.283 77563679 0.971 Acetamide, N,N'-1,5-pentanediylbis- N-(5-acetamidopentyl)acetamide 100784 PubChem C9H18N2O2 FQKKPLXFGDCBJT-UHFFFAOYSA-N CC(=O)NCCCCCNC(=O)C 928 0.952 994 995 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid amides 3.41
SPIRO[INDOLINE-3,3'-PYRROLIDINE]-2-ONE MSI2A InSource 4.907 217.1335 [M+H]+ 40 2.648 1607816 0.961 Spiro[indoline-3,3'-pyrrolidin]-2-one spiro[indoline-3,3'-pyrrolidine]-2-one 10954296 PubChem C11H12N2O FQSHLSLQUHZOMV-UHFFFAOYSA-N C1CNCC12C3=CC=CC=C3NC2=O 948 0.884 962 978 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.11
10-HENDECENOIC ACID MSI2A Regular 6.839 167.1426 [M+H-H2O]+ 20 2.438 3483300 0.919 Undecylenic acid undec-10-enoic acid 10-hendecenoic acid HMDB0033724 HMDB C11H20O2 FRPZMMHWLSIFAZ-UHFFFAOYSA-N OC(=O)CCCCCCCCC=C 740 0.888 765 772 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 6.33
(1R,4AR,5S)-5-[(E)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBALDEHYDE MSI2A InSource 9.828 425.3051 [M+H]+ 40 3.356 567461 0.604 (1R,4Ar,5S)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (1R,4aR,5S)-5-[(E)-5-hydroxy-3-methyl-pent-3-enyl]-1,4a-dimethyl-6-methylene-decalin-1-carbaldehyde 23983709 PubChem C20H32O2 FSLWKIHHQUNBQK-LDGRNEMHSA-N C/C(=CCO)/CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@@]2(C)C=O)C 782 0.754 824 924 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 9.08
L-PHENYLALANYL-L-TYROSINE MSI2A Regular 3.536 329.1501 [M+H]+ 20 1.3 1358450 0.903 Phe-Tyr L-phenylalanyl-L-tyrosine CHEBI:73637 ChEBI C18H20N2O4 FSXRLASFHBWESK-HOTGVXAUSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O 842 0.867 964 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.69
2,2',2'',2'''-[ETHANE-1,2-DIYLBIS(OXY-2,1-PHENYLENENITRILO)]TETRAACETIC ACID MSI2A InSource 2.849 222.0872 [M+H]+ 40 3.574 1510602 0.691 BAPTA 2,2',2'',2'''-[ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid CHEBI:60888 ChEBI C22H24N2O10 FTEDXVNDVHYDQW-UHFFFAOYSA-N OC(=O)CN(CC(O)=O)c1ccccc1OCCOc1ccccc1N(CC(O)=O)CC(O)=O 548 0.695 677 813 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Tetracarboxylic acids and derivatives 3.36
4-HYDROXY-5-[2-[(E)-3-HYDROXYPROP-1-ENYL]-4-METHYL-PHENYL]-3-METHYL-HEXAN-2-ONE MSI2A Regular 6.739 159.1167 [M+H-C5H10O3]+ 40 2.62 1971841 0.892 4-Hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one 4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methyl-phenyl]-3-methyl-hexan-2-one 11778214 PubChem C17H24O3 FTTQBBNJVTYJPS-AATRIKPKSA-N CC1=CC(=C(C=C1)C(C)C(C(C)C(=O)C)O)/C=C/CO 928 0.798 950 971 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aromatic monoterpenoids 6.48
1-AMMONIOCYCLOBUTANECARBOXYLATE MSI2A Regular 0.735 116.0702 [M+H]+ 20 0.63 7214349 0.937 BDBM36631 1-ammoniocyclobutanecarboxylate 40469936 PubChem C5H9NO2 FVTVMQPGKVHSEY-UHFFFAOYSA-N C1CC(C1)(C(=O)[O-])[NH3+] 470 0.894 953 974 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 0.66
1-(2,3,8,8-TETRAMETHYL-1,3,4,5,6,7-HEXAHYDRONAPHTHALEN-2-YL)ETHANONE MSI2A Regular 7.668 235.2049 [M+H]+ 20 3.491 1338278 0.769 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone 108242 PubChem C16H26O FVUGZKDGWGKCFE-UHFFFAOYSA-N CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C 869 0.769 828 876 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 8.57
LUP-20(29)-ENE-3BETA,28-DIOL MSI2A Regular 11.686 443.3904 [M+H]+ 20 3.56 781362 0.566 Betulin Lup-20(29)-ene-3beta,28-diol LMPR0106140005 LipidMaps C30H50O2 FVWJYYTZTCVBKE-ROUWMTJPSA-N C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@](CC2)([C@@]4(C)[C@@](CC3)([H])[C@@]5([H])[C@@H](CC[C@]5(CO)CC4)C(=C)C)C)[H])C)[H])(C)C)O 522 0.666 645 856 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.21
5-[(1S,2R,4AR)-1,2,4A-TRIMETHYL-5-METHYLOL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID MSI2A Regular 7.649 305.2472 [M+H-H2O]+ 20 3.289 12119114 0.993 5-[(1S,2R,4Ar)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid 5-[(1S,2R,4aR)-1,2,4a-trimethyl-5-methylol-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-valeric acid 23757200 PubChem C20H34O3 FVXAJZRADGVLQM-FVUCEDHYSA-N C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC(C)CC(=O)O)CCC=C2CO)C 889 0.914 922 929 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 8.29
(1R,5S)-1-(1-HYDROXY-2-METHYL-PROPYL)-4-METHYL-6-OXA-2-AZABICYCLO[3.2.0]HEPTANE-3,7-QUINONE MSI2A InSource 2.212 195.1128 [M+H]+ 40 2.596 1537388 0.932 clasto-Lactacystin |A-lactone (1R,5S)-1-(1-hydroxy-2-methyl-propyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-quinone 91746126 PubChem C10H15NO4 FWPWHHUJACGNMZ-OECXWRGYSA-N CC1[C@H]2[C@](C(=O)O2)(NC1=O)C(C(C)C)O 396 0.657 757 840 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 2.51
2-(2-ACETAMIDOPHENOXY)ACETIC ACID MSI2A InSource 2.691 152.0706 [M+H-C2H2O]+ 40 2.276 461573 0.971 [2-(Acetylamino)phenoxy]acetic acid 2-(2-acetamidophenoxy)acetic acid 235544 PubChem C10H11NO4 FXAVGVSUKFCXDK-UHFFFAOYSA-N CC(=O)NC1=CC=CC=C1OCC(=O)O 739 0.659 825 888 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 2.59
METHYL (7Z)-HEXADEC-7-ENOATE MSI2A Regular 10.525 269.2469 [M+H]+ 20 3.157 11811287 0.994 7-Hexadecenoic acid, methyl ester methyl (7Z)-hexadec-7-enoate HMDB0061858 HMDB C17H32O2 FXCDESKKWMGGON-KHPPLWFESA-N [H]C(CCCCCCCC)=C(/[H])CCCCCC(=O)OC 728 0.778 808 902 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 10.69
2-[2-[4-(11-KETOBENZO[B][1,4]BENZOTHIAZEPIN-6-YL)PIPERAZINO]ETHOXY]ETHANOL MSI2A InSource 5.744 356.1427 [M+H]+ 40 2.37 43846102 0.97 Quetiapine Sulfoxide 2-[2-[4-(11-ketobenzo[b][1,4]benzothiazepin-6-yl)piperazino]ethoxy]ethanol 10431050 PubChem C21H25N3O3S FXJNLPUSSHEDON-UHFFFAOYSA-N C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)C4=CC=CC=C42 926 0.88 953 956 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 6.23
2-[(2R,4AR,8R,8AR)-8-HYDROXY-4A,8-DIMETHYL-DECALIN-2-YL]ACRYLIC ACID MSI2A Regular 6.364 235.1694 [M+H-H2O]+ 20 3.131 2441048 0.984 Ilicic acid 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-decalin-2-yl]acrylic acid 11876195 PubChem C15H24O3 FXKCXGBBUBCRPU-QHSBEEBCSA-N C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(=C)C(=O)O)(C)O 740 0.841 800 895 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids 5.47
(1S,2R,8R,8AR)-OCTAHYDROINDOLIZINE-1,2,8-TRIOL MSI2A InSource 2.048 285.1556 [M+H]+ 40 3.688 603844 0.481 Tridolgosir (1S,2R,8R,8aR)-octahydroindolizine-1,2,8-triol DB02034 DrugBank C8H15NO3 FXUAIOOAOAVCGD-WCTZXXKLSA-N [H][C@@]1(O)CN2CCC[C@@]([H])(O)[C@]2([H])[C@]1([H])O 627 0.657 727 874 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indolizidines NA Indolizidines 1.72
CHALEPENSIN MSI2A InSource 6.785 191.1799 [M+H]+ 20 1.722 1137597 0.454 Chalepensin Chalepensin CHEBI:3572 ChEBI C16H14O3 FYCCCUNGXGKNJV-UHFFFAOYSA-N CC(C)(C=C)c1cc2cc3ccoc3cc2oc1=O 849 0.746 927 974 MONA Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Psoralens 6.69
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5S)-6-HYDROXY-1,5-DIMETHYL-HEXYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2A Regular 11.29 385.3468 [M+H-H2O]+ 40 2.997 3916749 1 (25s)-26-hydroxycholesterol (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,5S)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 13873476 PubChem C27H46O2 FYHRJWMENCALJY-VICXTREFSA-N C[C@@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO 935 0.905 949 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 10.53
4-AZANIUMYL-4-METHYL-PENTANOATE MSI2A Regular 0.775 115.0752 [M+H-NH3]+ 20 0.937 1735595 0.927 4-ammonio-4-methyl-valerate 4-azaniumyl-4-methyl-pentanoate 36688509 PubChem C6H13NO2 FZNOWMWZNCOYIJ-UHFFFAOYSA-N CC(C)(CCC(=O)[O-])[NH3+] 706 0.949 972 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 0.93
METHYL (8Z,11Z)-13-[(2S,3R)-3-PENTYLOXIRAN-2-YL]TRIDECA-8,11-DIENOATE MSI2A Regular 11.145 319.2634 [M+H-H2O]+ 40 2.78 3337688 0.993 Methyl (8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-8,11-dienoate methyl (8Z,11Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-8,11-dienoate 124518521 PubChem C21H36O3 FZUFCVATWQINBH-PYQKRGIJSA-N CCCCC[C@@H]1[C@@H](O1)C/C=CC/C=CCCCCCCC(=O)OC 800 0.774 860 907 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 11.65
7-METHYLGUANINE MSI2A Regular 1.449 166.0722 [M+H]+ 80 2.461 10048558 0.961 7-Methylguanine 2-amino-7-methyl-6,7-dihydro-3H-purin-6-one 7-Methylguanine HMDB0000897 HMDB C6H7N5O FZWGECJQACGGTI-UHFFFAOYSA-N CN1C=NC2=C1C(=O)N=C(N)N2 868 0.836 914 988 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 1.6
(3AR,8R,8AR,9AR)-8-HYDROXY-8A-METHYL-3,5-DIMETHYLENE-3A,4,4A,6,7,8,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONE MSI2A InSource 5.997 519.2943 [M+H-H2O]+ 40 3.706 7562602 0.961 MEGxp0_001638 (3aR,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one 23928145 PubChem C15H20O3 GAUPAOVCTWBVKC-WBGFTGLFSA-N C[C@@]12C[C@@H]3[C@H](CC1C(=C)CC[C@H]2O)C(=C)C(=O)O3 648 0.691 729 864 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 5.46
2-ISOBUTYLMALONIC ACID DIMETHYL ESTER MSI2A Regular 5.096 107.049 [M+H-C2H10O3]+ 40 2.009 217187 0.886 Dimethyl isobutylmalonate 2-isobutylmalonic acid dimethyl ester 170218 PubChem C9H16O4 GAZFDPSEEIVCEX-UHFFFAOYSA-N CC(C)CC(C(=O)OC)C(=O)OC 701 0.653 884 950 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 4.22
2-METHYLOL-6-[[3,4,5-TRIHYDROXY-6-(19-HYDROXY-4',7,9,13-TETRAMETHYL-SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL)OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 7.168 469.3562 [M+H-C12H22O11]+ 20 3.576 4929145 0.784 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(19-hydroxy-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 2-methylol-6-[[3,4,5-trihydroxy-6-(19-hydroxy-4',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-16-yl)oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol 45359939 PubChem C39H64O14 GBYKVABARNJGJA-UHFFFAOYSA-N CC1CCOC2(C1)C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C 620 0.673 698 804 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 6.85
2-AMINOETHYL-METHYL-PHENYL-AMINE MSI2A InSource 3.059 308.1968 [M+H]+ 40 2.878 944758 0.981 N-(2-Aminoethyl)-N-methylaniline 2-aminoethyl-methyl-phenyl-amine 7064114 PubChem C9H14N2 GCGMQDJOIHALPF-UHFFFAOYSA-N CN(CCN)C1=CC=CC=C1 768 0.717 825 910 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 3.91
2-AMINO-2-METHYL-BUTYRIC ACID MSI2A Regular 1.405 118.0862 [M+H]+ 20 0.709 2616308 0.961 Isovaline 2-amino-2-methyl-butyric acid 94744 PubChem C5H11NO2 GCHPUFAZSONQIV-UHFFFAOYSA-N CCC(C)(C(=O)O)N 690 0.795 988 995 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.1
2-[[2-[[2-(BENZYLOXYCARBONYLAMINO)ACETYL]AMINO]ACETYL]AMINO]HEXANOIC ACID MSI2A InSource 3.731 221.1648 [M+H]+ 40 0.749 9763651 0.963 N-[(Benzyloxy)carbonyl]glycylglycylnorleucine 2-[[2-[[2-(benzyloxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid 297820 PubChem C18H25N3O6 GCKWVKKTTXIAAL-UHFFFAOYSA-N CCCCC(C(=O)O)NC(=O)CNC(=O)CNC(=O)OCC1=CC=CC=C1 546 0.707 974 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 4.04
6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-CHROMEN-4-ONE MSI2A Regular 4.975 229.0859 [M+H-C2O2]+ 40 2.687 5418558 0.895 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one HMDB0132850 HMDB C16H12O5 GCWOYVFHJDNKIN-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O 656 0.717 802 814 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids 4'-O-methylisoflavones 5.4
10Z-HEPTADECENOIC ACID MSI2A Regular 11.206 233.2259 [M+H-2H2O]+ 20 2.762 1683590 0.962 10Z-Heptadecenoic acid (10Z)-heptadec-10-enoic acid 10Z-heptadecenoic acid HMDB0060038 HMDB C17H32O2 GDTXICBNEOEPAZ-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCCC(O)=O 897 0.91 922 933 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.48
4-METHOXY-1H-INDOLE-3-CARBALDEHYDE MSI2A Regular 4.777 176.0707 [M+H]+ 40 2.733 493779 0.913 4-Methoxy-1H-indole-3-carbaldehyde 4-methoxy-1H-indole-3-carbaldehyde 146229 PubChem C10H9NO2 GDVCEQRAPMIJBG-UHFFFAOYSA-N COC1=CC=CC2=C1C(=CN2)C=O 577 0.68 771 962 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 4.14
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-TETRAHYDROXY-2,7-DIMETHYLSPIRO[9-OXATRICYCLO[6.3.1.01,5]DODECANE-6,3'-OXETANE]-2',10-DIONE MSI2A InSource 2.018 283.1166 [M+H-CH4O3]+ 20 2.944 10096805 0.744 Anisatin (1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione 115121 PubChem C15H20O8 GEVWHIDSUOMVRI-QWNPAUMXSA-N C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O 573 0.713 694 810 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 2.96
RAC-2,3-DIHYDROXYPROPYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2A Regular 10.707 353.2683 [M+H]+ 20 3.208 45117945 0.978 rac-1-alpha-linolenoylglycerol rac-2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate CHEBI:75577 ChEBI C21H36O4 GGJRAQULURVTAJ-PDBXOOCHSA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OCC(O)CO 970 0.859 901 908 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.47
L-VALYL-L-PROLINE MSI2A Regular 2.172 215.1386 [M+H]+ 20 0.869 133312705 0.969 Val-Pro L-valyl-L-proline CHEBI:73701 ChEBI C10H18N2O3 GIAZPLMMQOERPN-YUMQZZPRSA-N CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 824 0.938 985 997 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.3
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID MSI2A Regular 3.891 166.0858 [M+H-C5H9NO]+ 20 0.452 128616978 0.899 Valyl-Phenylalanine 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid HMDB0029134 HMDB C14H20N2O3 GJNDXQBALKCYSZ-UHFFFAOYSA-N CC(C)C(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O 768 0.999 977 993 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.51
2-[2-[(Z)-PENT-2-ENYL]-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CYCLOPENTYL]ACETIC ACID MSI2A InSource 4.02 362.2175 [M+NH4]+ 20 2.396 913061 0.954 2-[2-[(Z)-Pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid 2-[2-[(Z)-pent-2-enyl]-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-cyclopentyl]acetic acid 45360381 PubChem C18H30O8 GJZJZRWFRZFTEE-ARJAWSKDSA-N CC/C=CCC1C(CCC1OC2C(C(C(C(O2)CO)O)O)O)CC(=O)O 645 0.678 840 937 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 3.95
L-PHENYLALANYL-L-PHENYLALANINE MSI2A Regular 4.845 313.1549 [M+H]+ 20 0.431 3630641 0.982 Phe-Phe L-phenylalanyl-L-phenylalanine CHEBI:72723 ChEBI C18H20N2O3 GKZIWHRNKRBEOH-HOTGVXAUSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 656 0.939 981 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 4.22
L-PROLYL-L-ASPARTIC ACID MSI2A Regular 0.932 213.0865 [M+H-H2O]+ 20 1.346 9115771 0.941 Pro-Asp L-prolyl-L-aspartic acid CHEBI:74756 ChEBI C9H14N2O5 GLEOIKLQBZNKJZ-WDSKDSINSA-N OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 455 0.681 649 666 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.9
SARSASAPOGENIN MSI2A Regular 9.966 417.3367 [M+H]+ 40 3.329 823153 0.942 Sarsasapogenin (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,�.0�,�.0¹³,¹�]icosane]-16'-ol HMDB0030024 HMDB C27H44O3 GMBQZIIUCVWOCD-WWASVFFGSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 826 0.836 882 934 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.62
(3S,5Z)-5-[(2Z)-2-[(7AR)-7A-METHYL-1-(6-METHYL-6-OXIDANYL-HEPTAN-2-YL)-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXANE-1,3-DIOL MSI2A Regular 10.023 399.3269 [M+H-H2O]+ 40 3.232 315352 0.854 (3S,5Z)-5-[(2Z)-2-[(7aR)-1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol (3S,5Z)-5-[(2Z)-2-[(7aR)-7a-methyl-1-(6-methyl-6-oxidanyl-heptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol 71684463 PubChem C27H44O3 GMRQFYUYWCNGIN-GOOCHQDISA-N CC(CCCC(C)(C)O)C1CCC[C@@]1(CCC/C2=C/C=C/CC(C[C@@H](C3=C)O)O)C 579 0.693 725 887 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 10.62
2-(2-OXOPYRROLIDIN-1-YL)ETHANIMIDIC ACID MSI2A InSource 0.506 172.0605 [M+H]+ 20 1.645 967647 0.916 Piracetam 2-(2-oxopyrrolidin-1-yl)ethanimidic acid DB09210 DrugBank C6H10N2O2 GMZVRMREEHBGGF-UHFFFAOYSA-N OC(=N)CN1CCCC1=O 569 0.693 835 946 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 1.17
[(2S)-3-[[(2R)-3-[(Z)-OCTADEC-9-ENOYL]OXY-2-OXIDANYL-PROPOXY]-OXIDANYL-PHOSPHORYL]OXY-2-OXIDANYL-PROPYL] (Z)-OCTADEC-9-ENOATE MSI2A InSource 10.425 363.2294 [M+H-H2O]+ 40 2.616 215522 0.522 Nis(monooleoylglycero)phosphate (S,R Isomer) [(2S)-3-[[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propyl] (Z)-octadec-9-enoate 91746116 PubChem C42H79O10P GNCZTBXGLUHKAP-LXNLGIMZSA-N CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=CCCCCCCCC)O 528 0.661 777 871 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Lysobisphosphatidic acids Lysobisphosphatidic acids 10.9
5-HYDROXY-2,3,3A,4,5,7A-HEXAHYDRO-1H-ISOINDOLE-1,3-DIONE MSI2A Regular 0.654 168.0655 [M+H]+ 40 2.68 728722 0.78 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione 5-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione HMDB0034887 HMDB C8H9NO3 GNUDNAYOODXBQP-UHFFFAOYSA-N OC1CC2C(C=C1)C(=O)NC2=O 661 0.707 766 832 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 1.47
1-(1-HYDROXY-1-METHYL-ETHYL)-3A-METHYL-6,10-DIMETHYLENE-2,3,4,5,7,8,9,11,12,12A-DECAHYDRO-1H-CYCLOPENTACYCLOUNDECENE-5,9-DIOL MSI2A Regular 7.747 287.2362 [M+H-2H2O]+ 20 3.636 10131810 0.968 1-(2-Hydroxypropan-2-yl)-3a-methyl-6,10-dimethylidene-2,3,4,5,7,8,9,11,12,12a-decahydro-1H-cyclopenta[11]annulene-5,9-diol 1-(1-hydroxy-1-methyl-ethyl)-3a-methyl-6,10-dimethylene-2,3,4,5,7,8,9,11,12,12a-decahydro-1H-cyclopentacycloundecene-5,9-diol 51136415 PubChem C20H34O3 GOGZROZDRLVTLW-UHFFFAOYSA-N CC12CCC(C1CCC(=C)C(CCC(=C)C(C2)O)O)C(C)(C)O 957 0.936 940 950 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 7.89
CONESSINE MSI2A InSource 8.726 432.3476 [M+H]+ 40 2.982 1594232 0.906 conessine N,N-dimethylcon-5-enin-3beta-amine Conessine CHEBI:27965 ChEBI C24H40N2 GPLGAQQQNWMVMM-MYAJQUOBSA-N C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C 634 0.713 784 908 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Conanine-type alkaloids 9.05
(2E,4E,14Z)-N-(2-METHYLPROPYL)ICOSA-2,4,14-TRIENAMIDE MSI2A Regular 12.626 362.3421 [M+H]+ 40 2.759 3886455 0.964 2,4,14-Eicosatrienoic acid isobutylamide (2E,4E,14Z)-N-(2-methylpropyl)icosa-2,4,14-trienamide HMDB0032032 HMDB C24H43NO GQCWFFNZERNJJC-SEXMCKGYSA-N CCCCCC=C/CCCCCCCCC=CC=CC(=O)NCC(C)C 922 0.767 941 957 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 12.58
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID MSI2A Regular 7.699 279.2313 [M+H-2H2O]+ 20 3.665 27586512 0.976 8-Hydroxy-9,10-epoxystearic acid 8-hydroxy-8-(3-octyloxiran-2-yl)caprylic acid 53851542 PubChem C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N CCCCCCCCC1C(O1)C(CCCCCCC(=O)O)O 932 0.938 941 956 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 8.61
LUPENONE MSI2A Regular 11.679 425.3769 [M+H]+ 20 4.133 3390481 0.642 lupenone CHEBI:67823 ChEBI C30H48O GRBHNQFQFHLCHO-BHMAJAPKSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H] 826 0.9 864 932 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.45
3-HYDROXYPYRIDINE MSI2A Regular 1.816 96.044 [M+H]+ 80 1.979 109588 0.879 3-pyridinol pyridin-3-ol 3-hydroxypyridine CHEBI:87440 ChEBI C5H5NO GRFNBEZIAWKNCO-UHFFFAOYSA-N Oc1cccnc1 724 0.794 960 961 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydroxypyridines Hydroxypyridines 1.52
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER MSI2A InSource 8.647 320.2584 [M+H-2H2O]+ 20 3.563 1141575 1 Methyl chenodeoxycholate (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester 11069533 PubChem C25H42O4 GRQROVWZGGDYSW-IFJDUOSNSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 628 0.652 687 741 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 9.63
TETRAHYDROALSTONINE MSI2A InSource 5.754 172.0948 [M+H-C11H15NO3]+ 40 3.515 6755976 0.838 Tetrahydroalstonine CHEBI:9479 ChEBI C21H24N2O3 GRTOGORTSDXSFK-DLLGKBFGSA-N COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 638 0.745 668 778 NIST17 MSMS Organic compounds Alkaloids and derivatives Yohimbine alkaloids NA Yohimbine alkaloids 6.71
BENZYL(PHENYL)AMINE MSI2A InSource 7.566 178.1228 [M+H]+ 40 1.194 517528 0.841 N-Benzylaniline benzyl(phenyl)amine 66028 PubChem C13H13N GTWJETSWSUWSEJ-UHFFFAOYSA-N C1=CC=C(C=C1)CNC2=CC=CC=C2 529 0.674 970 991 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylbenzamines 6.83
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A InSource 8.25 410.3264 [M+H-H2O]+ 40 2.96 304343 0.59 UNII-41JO2BDJ1M (3R,5S,8R,9R,10S,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 247306 PubChem C20H34O2 GUBNWXDDDXQJOQ-GAXNORQESA-N CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CC[C@H](C4)O)C)O 905 0.832 905 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 8.06
5-ANDROSTENETRIOL MSI2A Regular 6.722 289.2152 [M+H-H2O]+ 20 3.537 7130900 0.925 5-Androstenetriol (1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-ene-5,13,14-triol HMDB0000550 HMDB C19H30O3 GUGSXATYPSGVAY-DHKQUUGRSA-N [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 745 0.81 790 851 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.16
N1-ACETYLSPERMINE MSI2A InSource 3.133 287.244 [M+H]+ 40 1.451 16877845 0.976 N1-Acetylspermine N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide N1-Acetylspermine HMDB0001186 HMDB C12H28N4O GUNURVWAJRRUAV-UHFFFAOYSA-N CC(=O)NCCCNCCCCNCCCN 684 0.703 839 863 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Acetamides 3.65
1-[(2,5,8A-TRIMETHYL-5-METHYLOL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-METHYLENE-7-OXABICYCLO[4.1.0]HEPTANE-2,3,5-TRIOL MSI2A InSource 6.08 570.31 [M+H]+ 40 3.469 546648 0.877 1-[[5-(Hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol 1-[(2,5,8a-trimethyl-5-methylol-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol 44715185 PubChem C22H34O5 GVERAYRFYVBXKO-UHFFFAOYSA-N CC1=CCC2C(CCCC2(C1CC34C(C(C(=C)C(C3O4)O)O)O)C)(C)CO 731 0.722 788 905 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxepanes Oxepanes 6.71
L-VALYL-L-THREONINE MSI2A Regular 1.469 219.1333 [M+H]+ 20 1.275 1510758 0.988 Val-Thr L-valyl-L-threonine CHEBI:90330 ChEBI C9H18N2O4 GVRKWABULJAONN-VQVTYTSYSA-N C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)O)[C@@H](C)O 685 0.816 933 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.98
2-[4-(CYANOMETHYL)PIPERAZINO]ACETONITRILE MSI2A InSource 1.417 157.1334 [M+H-HCN]+ 40 2.577 599667 0.814 1,4-Piperazinediacetonitrile 2-[4-(cyanomethyl)piperazino]acetonitrile 258199 PubChem C8H12N4 GWCYWDOCHPHBRW-UHFFFAOYSA-N C1CN(CCN1CC#N)CC#N 517 0.69 567 813 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-alkylpiperazines 2.22
NERVONIC ACID MSI2A InSource 12.164 325.3096 [M+H]+ 20 3.391 600962 0.986 Nervonic acid (15Z)-tetracos-15-enoic acid Nervonic acid HMDB0002368 HMDB C24H46O2 GWHCXVQVJPWHRF-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCCCCCCCC(O)=O 775 0.658 767 944 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Very long-chain fatty acids 12.35
N-{4-[(5-METHYL-1,2-OXAZOL-3-YL)SULFAMOYL]PHENYL}ETHANIMIDIC ACID MSI2A Regular 2.494 296.0694 [M+H]+ 20 2.715 6028348 0.961 N4-Acetylsulfamethoxazole N-{4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}ethanimidic acid HMDB0013854 HMDB C12H13N3O4S GXPIUNZCALHVBA-UHFFFAOYSA-N CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 955 0.938 968 977 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 3.23
(2S,3S,4S,5R,6R)-6-[[4-CARBOXY-8A-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-DIHYDROXY-4-[(2S,3R,4R)-4-HYDROXY-4-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-2-YL]OXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-4,5-DIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYCARBONYL-2,9-DIHYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 5.202 466.2885 [M+H-C30H48O25]+ 40 3.917 424555 0.591 (2S,3S,4S,5R,6R)-6-[[4-Carboxy-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-[[4-carboxy-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4R)-4-hydroxy-4-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-2,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 75368755 PubChem C59H92O30 GYDFFKXZDJBBTA-QRORRGDZSA-N C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C23CCC4(C(=CCC5C4(CCC6C5(CC(C(C6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)C)C2CC(CC3O)(C)C)C)O[C@H]8[C@@H](C([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O 506 0.757 714 839 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 5.39
5.BETA.-ANDROST-1-EN-17.BETA.-OL-3-ONE GLUCURONIDE MSI2A InSource 4.507 346.7068 [M+Na]+ 40 3.427 383861 0.306 5.beta.-Androst-1-en-17.beta.-ol-3-one glucuronide NIST:1389712 NIST MS C25H36O8 GZINRGWAIOLDPR-FJHZSEBYSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CC[C@H]5[C@@]3(C=CC(=O)C5)C 571 0.651 677 858 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 5.21
6-[[(2R,3R,6AR,6BS,8AS,12AS,14BR)-2-HYDROXY-4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYCARBONYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 6.062 525.3784 [M+H-C6H10O5]+ 40 3.596 208864 0.377 6-[[(2R,3R,6Ar,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 23815414 PubChem C42H66O15 GZNCPAASLBFTKY-BIOGTAEPSA-N C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C 578 0.701 734 901 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 6.88
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-12-HYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-1,5-DIMETHYL-HEX-4-ENOXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 6.886 325.1132 [M+NH4]+ 20 3.285 271453 0.705 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,5-dimethyl-hex-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol 45359548 PubChem C54H92O23 GZYPWOGIYAIIPV-BJUPWKCISA-N CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](CC3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C 580 0.67 771 871 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 7.12
N-CYCLOOCTYL-2-PHENOXY-PROPIONAMIDE MSI2A Regular 7.989 121.065 [M+H-C9H17NO]+ 40 2.045 164123 0.875 N-Cyclooctyl-2-phenoxypropanamide N-cyclooctyl-2-phenoxy-propionamide 2897836 PubChem C17H25NO2 HBDAXRJUCIFMBC-UHFFFAOYSA-N CC(C(=O)NC1CCCCCCC1)OC2=CC=CC=C2 694 0.713 812 905 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 8.51
ALPHA-LINOLENOYL-EA MSI2A Regular 10.278 322.2739 [M+H]+ 20 2.889 15516044 0.979 Alpha-Linolenoyl ethanolamide (9Z,12Z,15Z)-N-(2-hydroxyethyl)octadeca-9,12,15-trienamide alpha-linolenoyl-EA HMDB0013624 HMDB C20H35NO2 HBJXRRXWHSHZPU-PDBXOOCHSA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)NCCO 946 0.904 957 967 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 11.06
7-METHYL-7H-PURIN-6-AMINE MSI2A InSource 2.583 234.135 [M+H]+ 40 2.445 2020401 0.961 7-Methyladenine 7-methyl-7H-purin-6-amine HMDB0011614 HMDB C6H7N5 HCGHYQLFMPXSDU-UHFFFAOYSA-N CN1C=NC2=NC=NC(N)=C12 739 0.67 837 961 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 1.94
1-METHYLISONIPECOTIC ACID MSI2A InSource 0.866 188.0917 [M+H]+ 40 3.156 519148 0.444 1-Methylpiperidine-4-carboxylic acid 1-methylisonipecotic acid 2736939 PubChem C7H13NO2 HCKNAJXCHMACDN-UHFFFAOYSA-N CN1CCC(CC1)C(=O)O 388 0.675 642 741 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.47
4-HYDROXYQUINOLIN-2(1H)-ONE MSI2A Regular 1.384 162.0549 [M+H]+ 80 1.587 1787287 0.747 4-hydroxy-2-quinolone 4-hydroxyquinolin-2(1H)-one CHEBI:75926 ChEBI C9H7NO2 HDHQZCHIXUUSMK-UHFFFAOYSA-N Oc1cc(=O)[nH]c2ccccc12 699 0.787 950 968 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroxyquinolones 2.36
(12E,14Z)-11-OXIDANYLICOSA-12,14-DIENOIC ACID MSI2A Regular 10.864 307.2632 [M+H-H2O]+ 40 2.455 254161 0.878 (+/-)-11-Hydroxy-12E,14Z-eicosadienoic acid (12E,14Z)-11-oxidanylicosa-12,14-dienoic acid 11976800 PubChem C20H36O3 HDMIRVFIVOGVIC-YTLDOUCOSA-N CCCCC/C=CC=CC(CCCCCCCCCC(=O)O)O 558 0.678 759 922 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Other hydroxyeicosapolyenoic acids 10.2
6-[2-(3-HYDROXY-2,2,5A-TRIMETHYL-7-METHYLENE-4,5,6,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-6-YL)ETHYL]-2,2,5A,7-TETRAMETHYL-4,5,7,8,9,9A-HEXAHYDRO-3H-BENZO[B]OXEPIN-3,4,6-TRIOL MSI2A Regular 9.494 473.363 [M+H-2H2O]+ 40 3.516 331461 0.752 6-[2-(3-Hydroxy-2,2,5a-trimethyl-7-methylidene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,4,6-triol 6-[2-(3-hydroxy-2,2,5a-trimethyl-7-methylene-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydro-3H-benzo[b]oxepin-3,4,6-triol 128964461 PubChem C30H52O6 HDZSDUJHOJLNPT-UHFFFAOYSA-N CC1CCC2C(C1(CCC3C(=C)CCC4C3(CCC(C(O4)(C)C)O)C)O)(CC(C(C(O2)(C)C)O)O)C 520 0.694 716 853 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 9.38
3-AMINO-3-(4-PYRIDYL)PROPIONIC ACID MSI2A InSource 1.072 123.0553 [M+H-C2H4O2]+ 40 2.396 81381 0.789 3-Amino-3-(pyridin-4-yl)propanoic acid 3-amino-3-(4-pyridyl)propionic acid 22062887 PubChem C8H10N2O2 HELGKMIKUOPFTO-UHFFFAOYSA-N C1=CN=CC=C1C(CC(=O)O)N 456 0.66 741 910 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.09
CAR(DC5:0(3ME)) MSI2A InSource 3.037 143.0699 [M+H]+ 20 1.759 801671 0.842 3-Methylglutarylcarnitine 3-[(4-carboxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CAR(DC5:0(3Me)) HMDB0000552 HMDB C13H23NO6 HFCPFJNSBPQJDP-UHFFFAOYSA-N CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C 288 0.658 819 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.64
COROSOLIC ACID MSI2A Regular 9.582 437.3417 [M+H-2H2O]+ 40 3.24 154325 0.517 corosolic acid CHEBI:67895 ChEBI C30H48O4 HFGSQOYIOKBQOW-ZSDYHTTISA-N [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C 500 0.685 724 881 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.26
1-PHENYLHEX-1-YN-3-OL MSI2A InSource 6.341 488.2794 [M+H-H2O]+ 40 3.032 785982 0.983 1-phenylhex-1-yn-3-ol 1-phenylhex-1-yn-3-ol 582987 PubChem C12H14O HGUIQUVFOYTZNC-UHFFFAOYSA-N CCCC(C#CC1=CC=CC=C1)O 698 0.808 768 944 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 6.48
(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-HYDROXY-2,5,6,10,10,14,21-HEPTAMETHYL-23-OXAHEXACYCLO[19.2.1.02,19.05,18.06,15.09,14]TETRACOS-17-EN-22-ONE MSI2A InSource 10.15 468.2799 [M+H]+ 40 3.207 274525 0.748 Wilforlide A (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one 158477 PubChem C30H46O3 HHQJBWYXBWOFJY-YLXTXNMFSA-N C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O 661 0.682 730 933 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.69
3B-HYDROXY-5-CHOLENOIC ACID MSI2A Regular 7.81 357.2788 [M+H-H2O]+ 40 3.15 84737655 0.974 3b-Hydroxy-5-cholenoic acid (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-yl]pentanoic acid 3b-Hydroxy-5-cholenoic acid HMDB0000308 HMDB C24H38O3 HIAJCGFYHIANNA-QIZZZRFXSA-N [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 937 0.894 944 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 8.69
BENZOIC ACID (5-BENZOYLOXY-4,6-DIHYDROXY-3-METHOXY-CYCLOHEXEN-1-YL)METHYL ESTER MSI2A InSource 5.891 163.0747 [M+NH4]+ 20 1.789 1359708 0.836 (5-Benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate benzoic acid (5-benzoyloxy-4,6-dihydroxy-3-methoxy-cyclohexen-1-yl)methyl ester 45360019 PubChem C22H22O7 HITZIDGSAVZVQH-UHFFFAOYSA-N COC1C=C(C(C(C1O)OC(=O)C2=CC=CC=C2)O)COC(=O)C3=CC=CC=C3 540 0.666 809 816 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 5.94
(1R,2R,4AS,8AS)-2-[(2R)-2-HYDROXYBUTYL]-1,3-DIMETHYL-4A,5,6,7,8,8A-HEXAHYDRO-2H-NAPHTHALENE-1-CARBOXYLIC ACID MSI2A Regular 7.292 235.2055 [M+H-CH2O2]+ 40 2.5 129866 0.832 (1R,2R,4As,8aS)-2-[(2R)-2-hydroxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (1R,2R,4aS,8aS)-2-[(2R)-2-hydroxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 9795706 PubChem C17H28O3 HIVVBTLNCFFLPO-LVNYTYFRSA-N CC[C@H](C[C@@H]1C(=C[C@@H]2CCCC[C@@H]2[C@@]1(C)C(=O)O)C)O 623 0.651 770 904 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 6.55
ALPHA-D-MANNOPYRANOSYL-(1->2)-D-MANNOPYRANOSE MSI2A Regular 0.643 325.1131 [M+H-H2O]+ 20 2.005 11129591 0.985 alpha-D-Manp-(1->2)-D-Manp alpha-D-mannopyranosyl-(1->2)-D-mannopyranose CHEBI:59584 ChEBI C12H22O11 HIWPGCMGAMJNRG-VXSGSMIHSA-N OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 851 0.752 889 940 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 1.06
1-[2-(ETHANESULFONYL)ETHYL]-2-METHYL-5-NITRO-1H-IMIDAZOLE MSI2A InSource 2.268 211.1189 [M+H]+ 40 1.36 2568288 0.937 Tinidazole 1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole HMDB0015047 HMDB C8H13N3O4S HJLSLZFTEKNLFI-UHFFFAOYSA-N CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O 555 0.658 818 863 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Nitroimidazoles 3.1
(1E,6E)-1-(4-HYDROXY-3-METHOXYPHENYL)-7-(4-HYDROXYPHENYL)HEPTA-1,6-DIENE-3,5-DIONE MSI2A Regular 6.825 339.1223 [M+H]+ 20 2.413 1844202 0.748 Demethoxycurcumin (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione HMDB0033801 HMDB C20H18O5 HJTVQHVGMGKONQ-LUZURFALSA-N COC1=CC(C=CC(=O)CC(=O)C=CC2=CC=C(O)C=C2)=CC=C1O 901 0.853 943 978 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 6.24
1-BENZHYDRYL-3,3-DIFLUORO-AZETIDINE MSI2A Regular 7.463 167.085 [M+H-C3H5F2N]+ 80 2.472 109532988 0.973 1-Benzhydryl-3,3-difluoroazetidine 1-benzhydryl-3,3-difluoro-azetidine 53883113 PubChem C16H15F2N HLEUISXCWOXDRB-UHFFFAOYSA-N C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)(F)F 942 0.877 949 959 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 6.84
NAORN 16:0/17:0 MSI2A InSource 10.289 401.336 [M+H]+ 20 1.707 1299465 1 NAOrn 16:0/17:0 MDLB:0341451 MS-DIAL LipidBlast C38H74N2O5 HMAHZFMCJVWNSD-UHFFFAOYNA-N CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NC(CCCN)C(O)=O 725 0.698 853 920 LipidBlast-Pos Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.26
N-(2-FLURO-ETHYL)-2-METHYL-5Z,8Z,11Z,14Z-EICOSATETRAENOYL AMINE MSI2A InSource 11.169 361.271 [M+H-C2H6FN]+ 20 3.818 48118774 0.999 N-(2-fluro-ethyl) 2-methyl-arachidonoyl amine N-(2-fluro-ethyl)-2-methyl-5Z,8Z,11Z,14Z-eicosatetraenoyl amine LMFA08020056 LipidMaps C23H38FNO HMMNZALKMVCHHZ-ZKWNWVNESA-N C(=CC/C=CCCC(C(NCCF)=O)C)C/C=CC/C=CCCCCC 712 0.762 740 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 12.13
N-[(3R,4R,5S,6R)-2,5-DIHYDROXY-6-METHYLOL-4-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]ACETAMIDE MSI2A InSource 0.913 276.1074 [M+H]+ 20 1.537 16657568 0.97 Galbeta1,3GlcNAc N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-methylol-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide 440994 PubChem C14H25NO11 HMQPEDMEOBLSQB-RPHKZZMBSA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O 901 0.768 939 954 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Acylaminosugars 1.72
N-OLEOYL GLYCINE MSI2A InSource 9.19 330.2641 [M+H]+ 20 2.565 5915552 0.981 Oleoyl glycine 2-[(9Z)-octadec-9-enamido]acetic acid N-oleoyl glycine HMDB0013631 HMDB C20H37NO3 HPFXACZRFJDURI-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCC(=O)NCC(O)=O 699 0.7 779 908 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 9.94
LEVETIRACETAM MSI2A Regular 2.649 171.1126 [M+H]+ 20 0.162 19954817 0.98 levetiracetam (2S)-2-(2-oxopyrrolidin-1-yl)butanamide Levetiracetam CHEBI:6437 ChEBI C8H14N2O2 HPHUVLMMVZITSG-LURJTMIESA-N CC[C@H](N1CCCC1=O)C(N)=O 630 0.887 902 908 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 2.22
[1-(7H-PURIN-6-YL)-4-PIPERIDYL]AMINE MSI2A InSource 2.199 220.1191 [M+H]+ 40 2.522 7500944 0.957 1-(9H-Purin-6-yl)piperidin-4-amine [1-(7H-purin-6-yl)-4-piperidyl]amine 24701731 PubChem C10H14N6 HPTRRFNSSSRNEL-UHFFFAOYSA-N C1CN(CCC1N)C2=NC=NC3=C2NC=N3 869 0.757 865 888 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 2.6
TETRADECANEDIOIC ACID MSI2A InSource 5.107 241.1798 [M+H-2H2O]+ 20 3.739 705728 0.881 Tetradecanedioic acid tetradecanedioic acid Tetradecanedioic acid HMDB0000872 HMDB C14H26O4 HQHCYKULIHKCEB-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCC(O)=O 802 0.826 845 921 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 4.69
2,2,4,4,6,6-HEXAMETHYL-1,3,5,2,4,6-TRIOXATRISILINANE MSI2A Regular 6.536 223.0639 [M+H]+ 40 3.251 502079 0.842 HEXAMETHYLCYCLOTRISILOXANE 2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane 10914 PubChem C6H18O3Si3 HTDJPCNNEPUOOQ-UHFFFAOYSA-N C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C 578 0.705 774 816 NIST17 MSMS Organic compounds Organometallic compounds Organometalloid compounds Organosilicon compounds Organoheterosilanes 5.57
5,6,7,8-TETRAHYDROISOQUINOLINE MSI2A InSource 4.197 242.1387 [M+H]+ 40 2.76 476637 0.568 5,6,7,8-Tetrahydroisoquinoline 5,6,7,8-tetrahydroisoquinoline 119010 PubChem C9H11N HTMGQIXFZMZZKD-UHFFFAOYSA-N C1CCC2=C(C1)C=CN=C2 629 0.726 803 905 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 4.89
(4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID [(1R)-1-[[GLYCERYLOXY(HYDROXY)PHOSPHORYL]OXYMETHYL]-2-HEXADECANOYLOXY-ETHYL] ESTER MSI2A InSource 11.488 286.2611 [M+Na]+ 40 3.328 1731274 0.973 16:0-22:6 PG (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid [(1R)-1-[[glyceryloxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] ester 46891845 PubChem C44H75O10P HUFCXYMYEWLLHT-LRSRIOKYSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC 791 0.773 854 917 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Phosphatidylglycerols 10.89
(2-{[(2R)-2-(ACETYLOXY)-3-(HEXADECYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A Regular 11.757 524.3709 [M+H]+ 40 1.634 60135688 0.991 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine (2-{[(2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0062195 HMDB C26H54NO7P HVAUUPRFYPCOCA-AREMUKBSSA-N CCCCCCCCCCCCCCCCOC[C@H](CO[P@@]([O-])(=O)OCC[N+](C)(C)C)OC(C)=O 945 0.809 960 965 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acetylglycero-3-phosphocholines 10.77
ACETIC ACID [(1R,2S,5E,9E,12S)-12-ISOPROPYL-1,5,9-TRIMETHYL-15-OXABICYCLO[10.2.1]PENTADECA-5,9-DIEN-2-YL] ESTER MSI2A Regular 8.448 289.2518 [M+H-C2H4O2]+ 20 3.699 759997 0.881 Incensole acetate acetic acid [(1R,2S,5E,9E,12S)-12-isopropyl-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] ester 53386731 PubChem C22H36O3 HVBACKJYWZTKCA-XSLBTUIJSA-N C/C/1=CCC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)OC(=O)C)C)C(C)C)/C 822 0.799 824 897 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 9.39
ENTEROLACTONE MSI2A Regular 5.317 299.1273 [M+H]+ 20 1.936 36618871 0.905 Enterolactone CHEBI:81555 ChEBI C18H18O4 HVDGDHBAMCBBLR-PBHICJAKSA-N Oc1cccc(C[C@@H]2COC(=O)[C@H]2Cc2cccc(O)c2)c1 946 0.897 968 971 MONA Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Dibenzylbutyrolactone lignans 6.11
(9Z,12Z)-16-METHOXY-15-OXIDANYL-OCTADECA-9,12-DIENOIC ACID MSI2A Regular 9.405 309.2419 [M+H-H2O]+ 20 3.904 439894 0.781 (9Z,12Z)-15-Hydroxy-16-methoxyoctadeca-9,12-dienoic acid (9Z,12Z)-16-methoxy-15-oxidanyl-octadeca-9,12-dienoic acid 129008940 PubChem C19H34O4 HWFCXWBMBGDXGB-DPTWWRMPSA-N CCC(C(C/C=CC/C=CCCCCCCCC(=O)O)O)OC 568 0.699 687 788 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.33
4-PYRIDOXIC ACID MSI2A Regular 1.9 184.06 [M+H]+ 20 0.892 40795531 0.94 4-Pyridoxic acid 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid 4-Pyridoxic acid HMDB0000017 HMDB C8H9NO4 HXACOUQIXZGNBF-UHFFFAOYSA-N CC1=NC=C(CO)C(C(O)=O)=C1O 822 0.931 988 998 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 1.2
SUBERYLGLYCINE MSI2A InSource 0.877 250.1285 [M+H]+ 20 1.975 7481073 0.956 Suberylglycine 7-[(carboxymethyl)carbamoyl]heptanoic acid Suberylglycine HMDB0000953 HMDB C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N OC(=O)CCCCCCC(=O)NCC(O)=O 272 0.668 606 779 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.26
N-[(2R,3S,4E)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]DODECANAMIDE MSI2A InSource 13.338 482.3864 [M+H]+ 20 2.068 980881 0.568 L-erythro-N-dodecanoylsphingosine N-[(2R,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]dodecanamide CHEBI:77955 ChEBI C30H59NO3 HXFPPRPLRSPNIB-GYMIWBHYSA-N CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCC 633 0.68 775 949 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides 12.35
NARIRUTIN MSI2A Regular 4.296 581.1857 [M+H]+ 20 2.188 675556 1 Narirutin LMPK12140236 LipidMaps C27H32O14 HXTFHSYLYXVTHC-VVPRDUQFSA-N C1(=CC(=C2C(=C1)O[C@@](CC2=O)(C3=CC=C(C=C3)O)[H])O)O[C@H]4C([C@H]([C@@H](C(O4)CO[C@@H]5OC([C@@H](C([C@@H]5O)O)O)C)O)O)O 720 0.73 851 900 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 4.05
L-ASPARAGINYL-L-LEUCINE MSI2A InSource 1.461 246.1331 [M+H]+ 20 3.131 2713083 0.543 Asn-Leu L-asparaginyl-L-leucine CHEBI:141422 ChEBI C10H19N3O4 HXWUJJADFMXNKA-BQBZGAKWSA-N C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC(C)C 460 0.675 575 960 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.27
PALMITOYL-EA MSI2A Regular 11.172 300.2891 [M+H]+ 20 1.6 66943332 0.993 Palmitoylethanolamide N-(2-hydroxyethyl)hexadecanamide Palmitoyl-EA HMDB0002100 HMDB C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCO 981 0.746 986 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids 11
N6-(DELTA2-ISOPENTENYL)-ADENINE MSI2A InSource 4.461 366.1774 [M+H]+ 40 1.663 815397 0.972 N(6)-dimethylallyladenine N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine N6-(delta2-isopentenyl)-adenine CHEBI:17660 ChEBI C10H13N5 HYVABZIGRDEKCD-UHFFFAOYSA-N CC(C)=CCNc1ncnc2[nH]cnc12 854 0.722 922 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-alkylaminopurines 3.53
L-ISOLEUCYL-L-ARGININE MSI2A Regular 2.37 288.2029 [M+H]+ 40 1.623 1036840 0.914 Ile-Arg L-isoleucyl-L-arginine CHEBI:74061 ChEBI C12H25N5O3 HYXQKVOADYPQEA-CIUDSAMLSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 709 0.784 918 955 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.56
2-ACETAMIDO-3-METHYL-BUTYRIC ACID (3-KETO-6,6,9A-TRIMETHYL-5,5A,7,8,9,9B-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL) ESTER MSI2A InSource 7.031 377.2802 [M+H]+ 40 3.006 2015813 0.994 (6,6,9a-Trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl) 2-acetamido-3-methylbutanoate 2-acetamido-3-methyl-butyric acid (3-keto-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benz[e]isobenzofuran-9-yl) ester 75368727 PubChem C22H33NO5 HZCZALMQVYCUGC-UHFFFAOYSA-N CC(C)C(C(=O)OC1CCC(C2C1(C3COC(=O)C3=CC2)C)(C)C)NC(=O)C 844 0.783 877 957 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 7.97
THIAMINE MONOPHOSPHATE MSI2A InSource 2.33 383.1557 [M+2H]2+ 40 2.728 11516703 0.998 Thiamine monophosphate 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium Thiamine monophosphate HMDB0002666 HMDB C12H17N4O4PS HZSAJDVWZRBGIF-UHFFFAOYSA-N CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N 661 0.668 753 852 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamine phosphates 1.86
GALACTURONIC ACID MSI2A Regular 0.467 159.0285 [M+H-2H2O]+ 20 2.091 1530227 0.596 Galacturonic acid (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid Galacturonic acid HMDB0002545 HMDB C6H10O7 IAJILQKETJEXLJ-RSJOWCBRSA-N O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O 425 0.651 742 887 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glucuronic acid derivatives 0.76
MIGLITOL MSI2A Regular 1.08 154.0862 [M+H-3H2O]+ 40 2.965 3922879 0.793 Miglitol (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol Miglitol HMDB0014634 HMDB C8H17NO5 IBAQFPQHRJAVAV-ULAWRXDQSA-N OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 547 0.713 673 837 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines NA Piperidines 1.21
L-VALYL-L-ARGININE MSI2A InSource 1.809 245.1608 [M+H]+ 40 0.962 2810722 0.919 Val-Arg L-valyl-L-arginine CHEBI:73711 ChEBI C11H23N5O3 IBIDRSSEHFLGSD-YUMQZZPRSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 633 0.704 906 922 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.21
(12Z,15Z)-7,9,10-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID MSI2A Regular 5.643 293.2105 [M+H-2H2O]+ 20 3.821 9642404 0.953 (12Z,15Z)-7,9,10-tris(oxidanyl)octadeca-12,15-dienoic acid (12Z,15Z)-7,9,10-trihydroxyoctadeca-12,15-dienoic acid 129008999 PubChem C18H32O5 IBLXFNHKLIKPIE-UBCGXMOYSA-N CC/C=CC/C=CCC(C(CC(CCCCCC(=O)O)O)O)O 928 0.903 940 954 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 5.53
2-(1-HYDROXY-1-METHYL-ETHYL)-4A,8-DIMETHYL-DECALIN-1,5-DIOL MSI2A InSource 5.975 189.1637 [M+H-2H2O]+ 40 2.892 154076 0.859 6-(2-Hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol 2-(1-hydroxy-1-methyl-ethyl)-4a,8-dimethyl-decalin-1,5-diol 76187279 PubChem C15H28O3 ICCKZPGSLVPVEM-UHFFFAOYSA-N CC1CCC(C2(C1C(C(CC2)C(C)(C)O)O)C)O 646 0.652 746 934 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids 6.29
(2~{S})-2-AMINO-3-BENZOXY-PROPIONIC ACID MSI2A InSource 2.238 178.1226 [M+H]+ 40 1.026 3959418 0.952 O-benzyl-L-serine (2~{S})-2-amino-3-benzoxy-propionic acid 78457 PubChem C10H13NO3 IDGQXGPQOGUGIX-VIFPVBQESA-N C1=CC=C(C=C1)COC[C@@H](C(=O)O)N 449 0.688 978 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 2.36
N,N'-DIHYDROXYOCTANEDIAMIDE MSI2A Regular 1.508 172.0966 [M+H-H3ON]+ 40 2.698 303866 0.684 N,N'-dihydroxyoctanediamide CHEBI:125584 ChEBI C8H16N2O4 IDQPVOFTURLJPT-UHFFFAOYSA-N C(CCCC(=O)NO)CCC(=O)NO 460 0.719 648 835 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Hydroxamic acids 1.71
(4AS,6AS,6BR,8R,9R,10R,11R,12AR,14BS)-8,10,11-TRIHYDROXY-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2A InSource 8.148 415.321 [M+H-H2O]+ 40 3.444 1204275 0.438 MEGxp0_001156 (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 23844063 PubChem C30H48O6 IDQVFXZQPGAVAM-LWWFSHPVSA-N C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CCC4[C@]2(C[C@H](C5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O 623 0.65 682 972 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 7.83
L-HISTIDYL-L-ISOLEUCINE MSI2A InSource 2.982 366.2105 [M+H]+ 20 1.542 1710595 0.908 His-Ile L-histidyl-L-isoleucine CHEBI:141437 ChEBI C12H20N4O3 IDXZDKMBEXLFMB-HGNGGELXSA-N C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)[C@@H](C)CC 696 0.652 851 876 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.15
TRIMETHOPRIM MSI2A Regular 4.246 291.1453 [M+H]+ 40 4.021 69068131 0.976 Trimethoprim 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine Trimethoprim HMDB0014583 HMDB C14H18N4O3 IEDVJHCEMCRBQM-UHFFFAOYSA-N COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC 956 0.9 956 969 NIST17 MSMS Organic compounds Benzenoids Phenol ethers Anisoles Anisoles 3.93
L-PHENYLALANYL-L-VALINE MSI2A Regular 3.997 265.1553 [M+H]+ 20 0.423 30236921 0.967 Phe-Val L-phenylalanyl-L-valine CHEBI:73638 ChEBI C14H20N2O3 IEHDJWSAXBGJIP-RYUDHWBXSA-N CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O 793 0.913 982 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.43
1,3-DIHYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2A InSource 11.244 372.3109 [M+H]+ 20 3.205 105222836 0.989 MG(0:0/18:2(9Z,12Z)/0:0) 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0011538 HMDB C21H38O4 IEPGNWMPIFDNSD-HZJYTTRNSA-N [H]C(CO)(CO)OC(=O)CCCCCCCC=C/CC=C/CCCCC 937 0.759 950 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.83
(Z)-3-PHENYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-ACRYLIC ACID MSI2A Regular 2.017 147.0439 [M+H-C6H12O6]+ 40 1.859 58488 0.964 (Z)-3-Phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid (Z)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-acrylic acid 53385591 PubChem C15H18O8 IFJZNZBKGRGNSP-HOCDIANWSA-N C1=CC=C(C=C1)/C=C(/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 369 0.696 689 877 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 2.22
PARACETAMOL SULFATE MSI2A Regular 2.079 152.0705 [M+H-O3S]+ 40 1.547 22894622 0.967 Paracetamol sulfate (4-acetamidophenyl)oxidanesulfonic acid Paracetamol sulfate HMDB0059911 HMDB C8H9NO5S IGTYILLPRJOVFY-UHFFFAOYSA-N CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1 965 0.836 969 974 NIST17 MSMS Organic compounds Organic acids and derivatives Organic sulfuric acids and derivatives Arylsulfates Phenylsulfates 1.85
(2S)-2-AMINO-3-METHYL-1-(PYRROLIDIN-1-YL)BUTAN-1-ONE MSI2A InSource 3.607 199.1441 [M+H]+ 20 0.63 907237 0.916 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one DB01884 DrugBank C9H18N2O IHBAVXVTGLANPI-QMMMGPOBSA-N [H][C@](N)(C(C)C)C(=O)N1CCCC1 371 0.7 929 998 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Valine and derivatives 3.67
OXIRACETAM MSI2A InSource 0.501 170.0443 [M+H]+ 20 1.245 4536987 0.935 oxiracetam CHEBI:134788 ChEBI C6H10N2O3 IHLAQQPQKRMGSS-UHFFFAOYSA-N C1(CC(N(C1)CC(N)=O)=O)O 674 0.663 953 990 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 0.98
9Z,12E-TETRADECADIEN-1-OL MSI2A InSource 8.467 253.2521 [M+H]+ 20 2.689 17656784 1 9Z,12E-Tetradecadien-1-ol LMFA05000188 LipidMaps C14H26O IHRPKOQVBCPMQH-OHAITUNLSA-N OCCCCCCCC/C=CC/C=C/C 770 0.732 774 802 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 8.87
N-ACETYLVALINE MSI2A Regular 1.077 114.0909 [M+H-CH2O2]+ 20 1.102 43233934 0.966 N-Acetylvaline 2-acetamido-3-methylbutanoic acid N-Acetylvaline HMDB0011757 HMDB C7H13NO3 IHYJTAOFMMMOPX-UHFFFAOYSA-N CC(C)C(NC(C)=O)C(O)=O 489 0.818 834 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.2
(4AR)-5,6-DIHYDROXY-7-ISOPROPYL-1,1-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-4A-CARBOXYLIC ACID METHYL ESTER MSI2A InSource 8.811 301.2159 [M+NH4]+ 20 2.016 10152144 0.955 Methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (4aR)-5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid methyl ester 56776222 PubChem C21H30O4 IIJLVJMZYPZQLW-MZVUKIKXSA-N CC(C)C1=C(C(=C2C(=C1)CCC3[C@@]2(CCCC3(C)C)C(=O)OC)O)O 669 0.727 855 857 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.3
HEXAETHYLENE GLYCOL MSI2A InSource 4.085 476.3057 [M+H]+ 20 1.937 1347696804 0.973 PEG.6 3,6,9,12,15-pentaoxaheptadecane-1,17-diol Hexaethylene glycol HMDB0061822 HMDB C12H26O7 IIRDTKBZINWQAW-UHFFFAOYSA-N OCCOCCOCCOCCOCCOCCO 775 0.707 848 946 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 3.32
10-(2-HEXYLCYCLOPROPYL)DECANOIC ACID MSI2A Regular 11.378 279.2675 [M+H-H2O]+ 20 3.088 8899375 0.982 11,12-methyleneoctadecanoic acid 10-(2-hexylcyclopropyl)decanoic acid CHEBI:61456 ChEBI C19H36O2 IJKRDVKGCQRKBI-UHFFFAOYSA-N CCCCCCC1CC1CCCCCCCCCC(O)=O 942 0.933 951 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 10.91
MAKISTERONE A MSI2A Regular 7.365 459.3084 [M+H-2H2O]+ 40 3.397 411713 0.819 Makisterone A CHEBI:80775 ChEBI C28H46O7 IJRBORPEVKCEQD-JMQWOFAPSA-N C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O 381 0.656 681 720 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 6.7
2-(2-HYDROXY-3H-INDOL-3-YL)ACETIC ACID MSI2A Regular 1.823 192.0655 [M+H]+ 20 0.183 97854445 0.971 xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid 2-(2-hydroxy-3H-indol-3-yl)acetic acid HMDB0035514 HMDB C10H9NO3 ILGMGHZPXRDCCS-UHFFFAOYSA-N OC(=O)CC1C(O)=NC2=C1C=CC=C2 771 0.658 986 993 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.23
2-AMMONIO-4-[(2-AMMONIO-2-CARBOXYLATO-ETHYL)THIO]BUTYRATE MSI2A InSource 1.039 293.1139 [M+H]+ 20 2.255 1721997 0.988 AC1N37NJ 2-ammonio-4-[(2-ammonio-2-carboxylato-ethyl)thio]butyrate 4083111 PubChem C7H14N2O4S ILRYLPWNYFXEMH-UHFFFAOYSA-N C(CSCC(C(=O)[O-])[NH3+])C(C(=O)[O-])[NH3+] 343 0.707 586 941 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Cysteine and derivatives 1.18
N-(4-BROMO-3-METHYL-PHENYL)-3-MORPHOLINO-PROPIONAMIDE MSI2A Regular 5.854 100.0757 [M+H-C9H10BrNO]+ 40 1.593 826856 0.963 N-(4-Bromo-3-methylphenyl)-3-morpholin-4-ylpropanamide N-(4-bromo-3-methyl-phenyl)-3-morpholino-propionamide 575187 PubChem C14H19BrN2O2 ILRYPAAKEBRZCR-UHFFFAOYSA-N CC1=C(C=CC(=C1)NC(=O)CCN2CCOCC2)Br 245 0.737 554 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 6.14
L-SERYL-L-VALINE MSI2A Regular 0.879 205.118 [M+H]+ 20 2.567 1396353 0.67 Ser-Val L-seryl-L-valine CHEBI:74823 ChEBI C8H16N2O4 ILVGMCVCQBJPSH-WDSKDSINSA-N CC(C)[C@H](NC(=O)[C@@H](N)CO)C(O)=O 713 0.777 781 855 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.25
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE MSI2A InSource 7.964 331.2382 [M+H]+ 40 3.026 3196329 0.974 Sclareolide (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e]benzofuran-2-one 929262 PubChem C16H26O2 IMKJGXCIJJXALX-SHUKQUCYSA-N C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C 769 0.758 820 958 NIST17 MSMS Organic compounds Organoheterocyclic compounds Naphthofurans NA Naphthofurans 7.29
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID MSI2A Regular 10.828 263.2366 [M+H-2H2O]+ 20 3.42 6682709 0.997 9,10-epoxyoctadecanoic acid 8-(3-octyloxiran-2-yl)octanoic acid HMDB0061650 HMDB C18H34O3 IMYZYCNQZDBZBQ-UHFFFAOYSA-N CCCCCCCCC1OC1CCCCCCCC(O)=O 991 0.943 991 995 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.04
25-HYDROXY-CHOLESTEROL MSI2A Regular 11.103 367.336 [M+H-2H2O]+ 40 3.418 1604112 0.84 (3BETA)-CHOLEST-5-ENE-3,25-DIOL (1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-5-ol 25-hydroxy-cholesterol DB04705 DrugBank C27H46O2 INBGSXNNRGWLJU-ZHHJOTBYSA-N C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 724 0.8 784 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.97
(2S,8R)-8-HYDROXY-2-[(1S)-1-HYDROXYHEPTYL]-2,3,4,6,7,8-HEXAHYDROCHROMEN-5-ONE MSI2A InSource 5.868 205.1223 [M+H-H2O]+ 40 3.243 753361 0.675 Koninginin E (2S,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one 11426065 PubChem C16H26O4 INHVGPIPHZJQOP-ZNMIVQPWSA-N CCCCCC[C@@H]([C@@H]1CCC2=C(O1)[C@@H](CCC2=O)O)O 662 0.655 705 913 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans Benzopyrans 6.22
(1S,8R)-5,9,9-TRIMETHYL-2-METHYLENE-BICYCLO[6.2.0]DEC-4-ENE MSI2A InSource 8.028 163.1476 [M+NH4]+ 20 2.256 890306 0.911 CARYOPHYLLENE [t(-)] (1S,8R)-5,9,9-trimethyl-2-methylene-bicyclo[6.2.0]dec-4-ene 6708700 PubChem C14H22 INOSMXBKABLUIL-CHWSQXEVSA-N CC1=CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C 549 0.687 833 876 MONA Organic compounds Hydrocarbons Unsaturated hydrocarbons Branched unsaturated hydrocarbons Branched unsaturated hydrocarbons 8.63
4-[2-[[(1R,2S)-2-HYDROXY-2-(4-HYDROXYPHENYL)-1-METHYL-ETHYL]AMINO]ETHYL]PHENOL MSI2A Regular 4.999 270.1488 [M+H-H2O]+ 40 2.111 450238 0.911 Ritodrina 4-[2-[[(1R,2S)-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]ethyl]phenol 688570 PubChem C17H21NO3 IOVGROKTTNBUGK-SJKOYZFVSA-N C[C@H]([C@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O 487 0.651 720 781 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Phenethylamines 5.14
24S-HYDROXY-CHOLESTEROL MSI2A Regular 11.07 385.3455 [M+H-H2O]+ 20 3.413 5041279 0.905 24-Hydroxycholesterol (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-5-ol 24S-hydroxy-cholesterol HMDB0001419 HMDB C27H46O2 IOWMKBFJCNLRTC-XWXSNNQWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C 777 0.865 863 881 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 10.99
(2S)-2-(CARBAMOYLAMINO)-3-PHENYLPROPANOIC ACID MSI2A Regular 2.312 166.0862 [M+H-CHNO]+ 40 2.483 925439 0.612 D-[(Amino)Carbonyl]Phenylalanine (2S)-2-(carbamoylamino)-3-phenylpropanoic acid DB04058 DrugBank C10H12N2O3 IPWQOZCSQLTKOI-QMMMGPOBSA-N [H][C@@](CC1=CC=CC=C1)(NC(N)=O)C(O)=O 846 0.785 896 981 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 1.82
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID MSI2A Regular 4.025 195.1372 [M+H-CH2O2]+ 20 3.214 690637 0.705 (Z)-2-Oct-7-enylpent-2-enedioic acid (Z)-2-oct-7-enylpent-2-enedioic acid 125416081 PubChem C13H20O4 IQDBNCDDNJCNDB-LUAWRHEFSA-N C=CCCCCCC/C(=C/CC(=O)O)/C(=O)O 637 0.679 701 893 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.15
(6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-1,6,10,14-TETRAEN-3-OL MSI2A InSource 9.661 484.327 [M+H-H2O]+ 20 3.286 16068130 0.977 geranyllinalool (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol CHEBI:74299 ChEBI C20H34O IQDXAJNQKSIPGB-HQSZAHFGSA-N CC(C)=CCCC(C)=CCCC(C)=CCCC(C)(O)C=C 944 0.887 947 986 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 10.58
1-(1-ETHYL-3,5-DIMETHYL-PYRAZOL-4-YL)SULFONYLISONIPECOTIC ACID MSI2A InSource 2.491 182.1288 [M+H]+ 40 2.139 1985232 0.942 1-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxylic acid 1-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)sulfonylisonipecotic acid 7174608 PubChem C13H21N3O4S IQLHRFVHVIEJGI-UHFFFAOYSA-N CCN1C(=C(C(=N1)C)S(=O)(=O)N2CCC(CC2)C(=O)O)C 866 0.782 876 888 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 3.33
2-PHENOXYPROPIONIC ACID ETHYL ESTER MSI2A Regular 6.473 121.0649 [M+H-C3H6O2]+ 40 2.059 221969 0.85 Ethyl 2-phenoxypropanoate 2-phenoxypropionic acid ethyl ester 4496358 PubChem C11H14O3 IQNBTWADYKHANG-UHFFFAOYSA-N CCOC(=O)C(C)OC1=CC=CC=C1 800 0.752 868 933 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives 2-phenoxypropionic acid esters 2-phenoxypropionic acid esters 5.7
(3S,5R,8S)-2-(BENZOYLOXYMETHYL)-8-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-9,10-DIOXATETRACYCLO[4.3.1.02,5.03,8]DECANE-6-SULFONIC ACID MSI2A InSource 4.349 404.2108 [M+NH4]+ 40 3.372 474828 0.46 (3S,5R,8S)-2-(Benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid (3S,5R,8S)-2-(benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid 56776350 PubChem C23H28O13S IRBLIRNSGBXQFB-HJOPEMAASA-N C[C@]12CC3([C@@H]4C[C@@]1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)S(=O)(=O)O 453 0.657 656 779 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 3.43
2-ETHOXY-3,3-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-5-YL METHANESULFONATE MSI2A InSource 5.32 133.0494 [M+NH4]+ 40 2.691 271897 0.643 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate CHEBI:83768 ChEBI C13H18O5S IRCMYGHHKLLGHV-UHFFFAOYSA-N CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C 828 0.794 872 946 NIST17 MSMS Organic compounds Organoheterocyclic compounds Coumarans NA Coumarans 5.22
BENZYL BUTYL PHTHALATE MSI2A Regular 8.698 313.1442 [M+H]+ 20 0.828 1008232 0.827 Butylbenzyl phthalate Benzyl butyl phthalate CHEBI:34595 ChEBI C19H20O4 IRIAEXORFWYRCZ-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 727 0.701 971 989 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 8.86
2-PYRIDYL-(3,4,5-TRIMETHOXYBENZYL)AMINE MSI2A InSource 4.828 325.1506 [M+H-C5H6N2]+ 40 3.393 917019 0.917 N-[(3,4,5-Trimethoxyphenyl)methyl]pyridin-2-amine 2-pyridyl-(3,4,5-trimethoxybenzyl)amine 12373545 PubChem C15H18N2O3 IRTIVZTUONVXHU-UHFFFAOYSA-N COC1=CC(=CC(=C1OC)OC)CNC2=CC=CC=N2 874 0.854 879 938 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylamines 2-benzylaminopyridines 5.65
(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A Regular 8.871 273.2207 [M+H]+ 20 3.581 2376784 0.97 5a-Androst-2-en-17-one (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one 101928 PubChem C19H28O ISJVDMWNISUFRJ-HKQXQEGQSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)C 875 0.871 873 920 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androstane steroids 9.37
2-[1-[4,5-DIHYDROXY-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACID MSI2A Regular 1.853 176.0706 [M+H-C11H18O9]+ 40 2.047 39152087 0.971 MCULE-2821193459 2-[1-[4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]indol-3-yl]acetic acid 57509515 PubChem C21H27NO11 ISMUGWMKUVABAZ-XRNKWZDJSA-N C1C(C(C(C(O1)N2C=C(C3=CC=CC=C32)CC(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O 962 0.842 951 951 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indole-3-acetic acid derivatives 2.49
ETHYL (4Z,7Z,10Z,13Z,16Z,19Z)-DOCOSA-4,7,10,13,16,19-HEXAENOATE MSI2A Regular 12.683 357.2792 [M+H]+ 40 3.252 9987890 0.904 ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate CHEBI:84945 ChEBI C24H36O2 ITNKVODZACVXDS-YNUSHXQLSA-N CCOC(=O)CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 952 0.869 961 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 11.8
(2E,4E,6E)-11-(1,3-BENZODIOXOL-5-YL)-N-ISOBUTYL-UNDECA-2,4,6-TRIENAMIDE MSI2A Regular 9.663 356.2215 [M+H]+ 20 2.784 9168146 0.986 (2E,4E,6E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6-trienamide (2E,4E,6E)-11-(1,3-benzodioxol-5-yl)-N-isobutyl-undeca-2,4,6-trienamide 124875718 PubChem C22H29NO3 ITXVWRWWWSDXOY-HNZFQPFYSA-N CC(C)CNC(=O)/C=C/C=C/C=C/CCCCC1=CC2=C(C=C1)OCO2 952 0.908 967 968 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 9.93
(2S,6S,10S,15S,20S,23R)-6,10,23-TRIMETHYL-4-AZAHEXACYCLO[12.11.0.02,11.04,9.015,24.018,23]PENTACOSANE-10,17,20-TRIOL MSI2A Regular 8.929 432.3464 [M+H]+ 20 0.108 4546180 0.939 (2S,6S,10S,15S,20S,23R)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol 5320445 PubChem C27H45NO3 IUKLSMSEHKDIIP-YFOFEFMNSA-N C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O)O)(C)O 577 0.812 970 971 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Cerveratrum-type alkaloids 9.22
2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]PHENYL ACETATE MSI2A Regular 6.526 207.1016 [M+H]+ 40 2.702 9521757 0.973 Isoeugenyl acetate 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenyl acetate HMDB0032348 HMDB C12H14O3 IUSBVFZKQJGVEP-SNAWJCMRSA-N COC1=C(OC(C)=O)C=CC(C=CC)=C1 806 0.741 834 851 NIST17 MSMS Organic compounds Benzenoids Phenol esters NA Phenol esters 5.78
4-[(E)-3-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]-4-HYDROXY-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE MSI2A Regular 3.759 207.1377 [M+H-C12H22O11]+ 20 3.091 619940 0.802 4-[(E)-3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 4-[(E)-3-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one 129008966 PubChem C25H40O13 IVORNVLYHQXABJ-AATRIKPKSA-N CC1=CC(=O)CC(C1(/C=C/C(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)O)(C)C 626 0.751 740 882 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 4.66
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-[2-(4-HYDROXYPHENYL)ETHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 2.961 450.1988 [M+NH4]+ 20 2.861 13115733 0.986 (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-3,4,5-triol 101845626 PubChem C19H28O11 IVRQZYXJBVMHCW-DERWZFJFSA-N C1[C@@]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O 964 0.902 971 976 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 2.55
6-(6-AMINOHEXANAMIDO)HEXANOIC ACID MSI2A InSource 3.673 340.2593 [M+H]+ 40 2.101 13054149 0.98 N-(6-aminohexanoyl)-6-aminohexanoic acid 6-(6-aminohexanamido)hexanoic acid LMFA00000009 LipidMaps C12H24N2O3 IWENLYKHSZCPRD-UHFFFAOYSA-N NCCCCCC(NCCCCCC(O)=O)=O 934 0.833 953 966 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.7
PRO PHE MSI2A InSource 4.155 360.19 [M+H-H2O]+ 20 1.804 1660717 0.844 Pro Phe METLIN:23690 METLIN C14H18N2O3 IWIANZLCJVYEFX-UHFFFAOYSA-N C1C(NCC1)C(=O)NC(C(=O)O)C[C]2[CH][CH][CH][CH][CH]2 314 0.652 640 825 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.16
OMEPRAZOLE SULFONE MSI2A Regular 4.52 298.155 [M+H-O2S]+ 80 3.838 20697834 0.982 Omeprazole sulfone 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole Omeprazole sulfone HMDB0014012 HMDB C17H19N3O4S IXEQEYRTSRFZEO-UHFFFAOYSA-N COC1=CC2=C(C=C1)N=C(N2)S(=O)(=O)CC1=NC=C(C)C(OC)=C1C 928 0.904 948 950 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Sulfinylbenzimidazoles Sulfinylbenzimidazoles 5.48
(2R,7R,8R,9R,10S,20S)-7,8,9,19-TETRAHYDROXY-2,6,10,17-TETRAMETHYL-6,17-DIMETHYLOL-HEXACYCLO[12.8.1.01,14.02,11.05,10.015,20]TRICOS-12-ENE-20-CARBOXYLIC ACID MSI2A InSource 4.934 410.2693 [M+Na]+ 40 3.815 524109 0.605 (2R,7R,8R,9R,10S,20S)-7,8,9,19-Tetrahydroxy-6,17-bis(hydroxymethyl)-2,6,10,17-tetramethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid (2R,7R,8R,9R,10S,20S)-7,8,9,19-tetrahydroxy-2,6,10,17-tetramethyl-6,17-dimethylol-hexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid 45359600 PubChem C30H46O8 IXIMDUAPYHOVHL-QQQCTMDWSA-N C[C@@]12CCC3[C@@](C1C=CC45C2(C4)CC[C@@]6(C5CC(CC6O)(C)CO)C(=O)O)([C@H]([C@H]([C@@H](C3(C)CO)O)O)O)C 698 0.769 786 931 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Scalarane sesterterpenoids 5.93
1-(3-AMINOPIPERIDINO)ETHANONE MSI2A Regular 1 143.1174 [M+H]+ 20 2.054 4075346 0.659 1-Acetyl-3-aminopiperidine 1-(3-aminopiperidino)ethanone 21482823 PubChem C7H14N2O IXINAEREEWKDJW-UHFFFAOYSA-N CC(=O)N1CCCC(C1)N 431 0.692 708 985 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines N-acylpiperidines N-acylpiperidines 1.72
N-[3-(DIMETHYLAMINO)PROPYL]ISONIPECOTAMIDE MSI2A InSource 3.514 226.1438 [M+H-C2H7N]+ 40 2.667 18737342 0.99 N-[3-(Dimethylamino)propyl]piperidine-4-carboxamide N-[3-(dimethylamino)propyl]isonipecotamide 2186960 PubChem C11H23N3O IYOJOIMVFKLABR-UHFFFAOYSA-N CN(C)CCCNC(=O)C1CCNCC1 672 0.656 629 665 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxamides 4.1
METHYL 9Z-HEXADECENOATE MSI2A Regular 10.359 269.2472 [M+H]+ 20 3.374 40594879 0.942 Methyl 9Z-hexadecenoate Methyl 9Z-hexadecenoate LMFA07010501 LipidMaps C17H32O2 IZFGRAGOVZCUFB-HJWRWDBZSA-N O=C(OC)CCCCCCC/C=CCCCCCC 952 0.927 955 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 10.69
2-(4-HYDROXY-3-METHOXYPHENYL)-6-[(E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-3,4-DIHYDRO-2H-PYRAN-4-ONE MSI2A Regular 6.898 369.1327 [M+H]+ 20 1.829 31049634 0.984 Cyclocurcumin 2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydro-2H-pyran-4-one HMDB0033086 HMDB C21H20O6 IZLBLUIBVMGMIY-ZZXKWVIFSA-N COC1=C(O)C=CC(C=CC2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1 899 0.904 951 951 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 6.87
2-(1-HYDROXYETHYL)-4-(2-HYDROXYPROPYL)-2H-FURAN-5-ONE MSI2A Regular 2.679 151.0747 [M+H-2H2O]+ 20 2.644 400523 0.603 2-(1-Hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one 2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one 24094117 PubChem C9H14O4 JAAFNWYGLROOGI-UHFFFAOYSA-N CC(CC1=CC(OC1=O)C(C)O)O 544 0.704 710 778 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 2.81
1-ACETYLPIPECOLINIC ACID MSI2A InSource 0.905 200.0915 [M+H]+ 20 1.369 3410419 0.637 1-Acetylpiperidine-2-carboxylic acid 1-acetylpipecolinic acid 4472712 PubChem C8H13NO3 JACZWLDAHFCGCC-UHFFFAOYSA-N CC(=O)N1CCCCC1C(=O)O 526 0.785 792 883 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.78
PYRROLIDINE-3-CARBOXYLIC ACID MSI2A Regular 0.87 116.0704 [M+H]+ 40 1.548 6181324 0.967 Pyrrolidine-3-carboxylic acid pyrrolidine-3-carboxylic acid 3034645 PubChem C5H9NO2 JAEIBKXSIXOLOL-UHFFFAOYSA-N C1CNCC1C(=O)O 294 0.656 842 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidine carboxylic acids and derivatives Pyrrolidine carboxylic acids 0.78
2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATE MSI2A InSource 9.294 267.2304 [M+H-C2H4O2]+ 20 3.54 1013415 0.89 Avocadyne 1-acetate 2,4-dihydroxyheptadec-16-yn-1-yl acetate HMDB0031048 HMDB C19H34O4 JAKAZHIACKJNNB-UHFFFAOYSA-N CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C 808 0.759 834 948 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.04
DEMISSIDINE MSI2A InSource 9.383 479.3016 [M+H]+ 40 2.649 2834008 0.984 Demissidine solanidan-3beta-ol Demissidine LMST01150001 LipidMaps C27H45NO JALVTHFTYRPDMB-HRRTYWNUSA-N C1C[C@@H](C[C@@]2(CC[C@@]3([C@](CC[C@]4([C@]3(C[C@H]5[C@@H]4[C@@H]([C@@]6(N5C[C@H](CC6)C)[H])C)[H])C)([C@@]12C)[H])[H])[H])O 602 0.706 788 915 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Solanidines and derivatives 10.3
2-AZASPIRO[4.5]DECAN-3-ONE MSI2A Regular 4.942 154.1225 [M+H]+ 80 2.156 14354756 0.985 2-Azaspiro[4.5]decan-3-one 2-azaspiro[4.5]decan-3-one 47457 PubChem C9H15NO JAWPQJDOQPSNIQ-UHFFFAOYSA-N C1CCC2(CC1)CC(=O)NC2 985 0.871 986 986 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives NA Azaspirodecane derivatives 4.12
(E)-3-PHENYLACRYLIC ACID [(1R,2R,3S,4R,6E,10S)-2-HYDROXY-3-ISOPROPYL-6,10-DIMETHYL-11-OXABICYCLO[8.1.0]UNDEC-6-EN-4-YL] ESTER MSI2A InSource 10.92 502.3753 [M+H-C9H12O4]+ 40 3.41 1049652 0.634 [(1R,2R,3S,4R,6E,10S)-2-Hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (E)-3-phenylprop-2-enoate (E)-3-phenylacrylic acid [(1R,2R,3S,4R,6E,10S)-2-hydroxy-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] ester 24039336 PubChem C24H32O4 JBAYXBWJNDAHDZ-DXAOZSIRSA-N C/C/1=CCC[C@]2([C@H](O2)[C@@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C3=CC=CC=C3)C(C)C)O)C 731 0.72 798 904 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 10.08
(2S)-2-(2-AZANIUMYLACETAMIDO)-3-PHENYLPROPANOATE MSI2A Regular 2.075 223.1074 [M+H]+ 20 1.212 4349323 0.951 Gly-Phe zwitterion (2S)-2-(2-azaniumylacetamido)-3-phenylpropanoate CHEBI:133047 ChEBI C11H14N2O3 JBCLFWXMTIKCCB-VIFPVBQESA-N [NH3+]CC(=O)N[C@H](C(=O)[O-])CC=1C=CC=CC1 966 0.912 980 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.97
EPSILON-CAPROLACTAM MSI2A Regular 1.174 114.0912 [M+H]+ 20 1.241 654555 0.828 Epsilon-caprolactam azepan-2-one Epsilon-caprolactam HMDB0062769 HMDB C6H11NO JBKVHLHDHHXQEQ-UHFFFAOYSA-N O=C1CCCCCN1 217 0.755 440 484 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactams Caprolactams Caprolactams 2.07
2-(2-CHLOROPHENYL)-2-(2-KETO-4,6,7,7A-TETRAHYDROTHIENO[3,2-C]PYRIDIN-5-YL)ACETIC ACID METHYL ESTER MSI2A InSource 4.843 475.0763 [M+H-C7H9NOS]+ 40 2.304 974940 0.955 Methyl 2-(2-chlorophenyl)-2-{2-oxo-2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-5-yl}acetate 2-(2-chlorophenyl)-2-(2-keto-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetic acid methyl ester 13748464 PubChem C16H16ClNO3S JBSAZVIMJUOBNB-UHFFFAOYSA-N COC(=O)C(C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2 873 0.806 911 975 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.78
MEGESTROL MSI2A InSource 6.652 338.256 [M+H-C2H4O2]+ 40 4.044 1118259 0.784 Megestrol (1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-6,8-dien-5-one HMDB0014495 HMDB C21H28O3 JBVNBBXAMBZTMQ-CEGNMAFCSA-N [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C 542 0.789 703 761 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.36
4-(2-KETOOXAZOLIDIN-3-YL)BENZAMIDE MSI2A Regular 3.534 164.0705 [M+H-CHNO]+ 40 2.718 771645 0.846 4-(2-Oxo-1,3-oxazolidin-3-yl)benzamide 4-(2-ketooxazolidin-3-yl)benzamide 11837256 PubChem C10H10N2O3 JCCXXVVOGZSZPQ-UHFFFAOYSA-N C1COC(=O)N1C2=CC=C(C=C2)C(=O)N 703 0.745 846 895 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 2.82
(1S,7R)-INDOLIZIDINE-1,6,7,8-TETROL MSI2A InSource 2.142 244.118 [M+H-H2O]+ 40 3.569 1285490 0.675 (1S,7R)-octahydroindolizine-1,6,7,8-tetrol (1S,7R)-indolizidine-1,6,7,8-tetrol 361923 PubChem C8H15NO4 JDVVGAQPNNXQDW-KFZVEZHISA-N C1CN2CC([C@H](C(C2[C@H]1O)O)O)O 565 0.669 689 792 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indolizidines NA Indolizidines 1.38
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 6.737 359.2882 [M+NH4]+ 40 3.676 347207 0.564 (2R,3S,4S,5S,6R)-2-[[7-Hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3S,4S,5S,6R)-2-[7-hydroxy-4-[(Z)-5-hydroxy-3-methyl-pent-3-enyl]-4a,8,8-trimethyl-3-methylene-decalin-2-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol 56776254 PubChem C26H44O8 JECOCDKQCZSANH-RFKAOMIISA-N C/C(=C/CO)/CCC1C(=C)C(CC2C1(CCC(C2(C)C)O)C)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O 654 0.718 732 932 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 6.55
17ALPHA-HYDROXYPREGNENOLONE MSI2A Regular 7.9 315.2319 [M+H-H2O]+ 40 3.254 806209 0.795 17a-Hydroxypregnenolone 1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-yl]ethan-1-one 17alpha-hydroxypregnenolone HMDB0000363 HMDB C21H32O3 JERGUCIJOXJXHF-TVWVXWENSA-N [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 585 0.689 690 928 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.2
TUBERONIC ACID GLUCOSIDE MSI2A InSource 2.941 474.2696 [2M+H]+ 40 3.399 309348 0.962 Tuberonic acid glucoside (1R,2S)-3-oxo-2-(5'-O-beta-D-glucopyranosyloxy-2'Z-pentenyl)-cyclopentaneacetic acid Tuberonic acid glucoside LMFA13010032 LipidMaps C18H28O9 JFDNMLUPLXZXGV-YXDAKWILSA-N C(O)(=O)C[C@H]1CCC([C@H]1C/C=CCCO[C@@H]2O[C@@H](C(C(C2O)O)O)CO)=O 606 0.724 726 875 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 2.75
2-MESITYLPROPAN-2-OL MSI2A Regular 7.672 161.1325 [M+H-H2O]+ 40 2.795 355581 0.94 2-(2,4,6-Trimethylphenyl)propan-2-ol 2-mesitylpropan-2-ol 293003 PubChem C12H18O JFDXATFYWOLYQQ-UHFFFAOYSA-N CC1=CC(=C(C(=C1)C)C(C)(C)O)C 871 0.818 915 948 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 7.4
(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOIC ACID METHYL ESTER MSI2A InSource 11.514 363.2896 [M+H-CH4O]+ 20 3.625 47937244 1 Methyl gamma-linolenate (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid methyl ester 6439889 PubChem C19H32O2 JFRWATCOFCPIBM-JPFHKJGASA-N CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC 709 0.734 745 914 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11.01
(5E)-HEPTADECA-5,16-DIENE-1,2,4-TRIOL MSI2A Regular 9.239 267.2316 [M+H-H2O]+ 20 3.418 4134790 0.926 (5E)-Heptadeca-5,16-diene-1,2,4-triol (5E)-heptadeca-5,16-diene-1,2,4-triol 71694413 PubChem C17H32O3 JFWVTGPGCLTDNM-OUKQBFOZSA-N C=CCCCCCCCCC/C=C/C(CC(CO)O)O 935 0.927 948 972 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 8.28
2-CHLOROBENZHYDROL MSI2A InSource 7.499 166.0725 [M+H-H3ClO]+ 80 2.301 1896337 0.692 2-Chlorobenzhydrol CHEBI:79894 ChEBI C13H11ClO JGDRELLAZGINQM-UHFFFAOYSA-N OC(c1ccccc1)c1ccccc1Cl 715 0.921 777 961 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 6.52
2-(2-KETOPYRROLIDINO)ACETIC ACID MSI2A Regular 1.71 144.065 [M+H]+ 20 1.776 2622379 0.619 (2-Oxopyrrolidin-1-yl)acetic acid 2-(2-ketopyrrolidino)acetic acid 3146687 PubChem C6H9NO3 JGPIWNNFLKDTSR-UHFFFAOYSA-N C1CC(=O)N(C1)CC(=O)O 634 0.712 800 919 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.15
(Z)-9,10,11-TRIHYDROXYOCTADEC-12-ENOIC ACID MSI2A Regular 5.946 295.2263 [M+H-2H2O]+ 20 3.81 1409297 0.966 9,10,11-trihydroxy-(12z)-12-octadecenoic acid (Z)-9,10,11-trihydroxyoctadec-12-enoic acid 75536014 PubChem C18H34O5 JHGVFGJXFVIYSM-XFXZXTDPSA-N CCCCC/C=CC(C(C(CCCCCCCC(=O)O)O)O)O 838 0.861 892 926 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 5.83
MYRISTOYL-EA MSI2A Regular 10.093 272.2582 [M+H]+ 20 2.528 548125 0.844 Myristoyl-EA N-(Tetradecanoyl)-ethanolamine Myristoyl-EA LMFA08040042 LipidMaps C16H33NO2 JHIXEZNTXMFXEK-UHFFFAOYSA-N C(C(NCCO)=O)CCCCCCCCCCCC 542 0.66 652 858 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 9.35
N-[2-(1H-INDOL-3-YL)ETHYL]PROPIONAMIDE MSI2A Regular 4.353 144.0807 [M+H-C3H7NO]+ 40 2.462 76412 0.725 Propionamide, N-(2-(3-indolyl)ethyl)- N-[2-(1H-indol-3-yl)ethyl]propionamide 216303 PubChem C13H16N2O JIKOBZRNRCOBRY-UHFFFAOYSA-N CCC(=O)NCCC1=CNC2=CC=CC=C21 434 0.656 771 857 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 4.94
(3S)-5-[(1S,8AR)-4-KETO-2,5,5,8A-TETRAMETHYL-4A,6,7,8-TETRAHYDRO-1H-NAPHTHALEN-1-YL]-3-METHYL-VALERIC ACID MSI2A Regular 8.553 303.2315 [M+H-H2O]+ 20 3.738 14263233 0.978 (3S)-5-[(1S,8Ar)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (3S)-5-[(1S,8aR)-4-keto-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methyl-valeric acid 23843920 PubChem C20H32O3 JJGYRVZPUJUFTR-DRWSLCSESA-N CC1=CC(=O)C2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C 779 0.817 805 859 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.9
5-UREIDOVALERIC ACID MSI2A InSource 0.762 160.0967 [M+H]+ 20 0.109 28421483 0.988 5-(Carbamoylamino)pentanoic acid 5-ureidovaleric acid 458589 PubChem C6H12N2O3 JKFZKHRPJOYSAM-UHFFFAOYSA-N C(CCNC(=O)N)CC(=O)O 322 0.701 974 993 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids 0.98
L-VALYL-L-LYSINE MSI2A Regular 1.473 246.1808 [M+H]+ 20 1.859 12469098 0.933 Val-Lys L-valyl-L-lysine CHEBI:75014 ChEBI C11H23N3O3 JKHXYJKMNSSFFL-IUCAKERBSA-N CC(C)[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O 967 0.929 977 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.74
2-(1-ADAMANTYL)ETHANEHYDROXAMIC ACID MSI2A Regular 5.249 210.1488 [M+H]+ 40 2.358 2869813 0.96 2-(1-Adamantyl)-N-hydroxyacetamide 2-(1-adamantyl)ethanehydroxamic acid 2771140 PubChem C12H19NO2 JKZCKUGJZBWOQO-UHFFFAOYSA-N C1C2CC3CC1CC(C2)(C3)CC(=O)NO 647 0.657 761 893 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid amides 5.11
PENTAETHYLENE GLYCOL MSI2A Regular 2.698 239.1481 [M+H]+ 20 1.122 4696339 0.954 PEG.5 3,6,9,12-tetraoxatetradecane-1,14-diol Pentaethylene glycol CHEBI:39631 ChEBI C10H22O6 JLFNLZLINWHATN-UHFFFAOYSA-N OCCOCCOCCOCCOCCO 937 0.922 975 990 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 2.8
2-[2-(2-METHOXYETHOXY)ETHOXY]ETHAN-1-OL MSI2A InSource 3.014 209.1384 [M+H]+ 20 2.381 251366 0.878 Triethylene Glycol Monomethyl Ether 2-[2-(2-methoxyethoxy)ethoxy]ethan-1-ol HMDB0062666 HMDB C7H16O4 JLGLQAWTXXGVEM-UHFFFAOYSA-N COCCOCCOCCO 453 0.661 778 991 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 2.67
ABSCISIC ACID MSI2A Regular 3.384 247.1322 [M+H-H2O]+ 20 3.275 13255524 0.972 (+)-abscisic acid (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid Abscisic acid CHEBI:2365 ChEBI C15H20O4 JLIDBLDQVAYHNE-YKALOCIXSA-N CC(C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O 943 0.831 952 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 4.32
SULFAMETHOXAZOLE MSI2A InSource 2.192 430.091 [M+H]+ 20 1.215 30508428 0.971 Sulfamethoxazole 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide Sulfamethoxazole HMDB0015150 HMDB C10H11N3O3S JLKIGFTWXXRPMT-UHFFFAOYSA-N CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 256 0.793 430 863 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Aminobenzenesulfonamides 2.86
6-PIPERAZINOBENZO[B][1,4]BENZOTHIAZEPINE MSI2A Regular 6.897 296.1218 [M+H]+ 40 2.068 2317573 0.988 Norquetiapine 6-piperazinobenzo[b][1,4]benzothiazepine 11369918 PubChem C17H17N3S JLOAJISUHPIQOX-UHFFFAOYSA-N C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42 919 0.823 955 955 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 7.06
N1-METHYL-2-PYRIDONE-5-CARBOXAMIDE MSI2A Regular 1.473 153.0659 [M+H]+ 40 2.664 8470916 0.966 N1-Methyl-2-pyridone-5-carboxamide 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide N1-Methyl-2-pyridone-5-carboxamide HMDB0004193 HMDB C7H8N2O2 JLQSXXWTCJPCBC-UHFFFAOYSA-N CN1C=C(C=CC1=O)C(N)=O 945 0.876 955 965 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinamides 1.61
2-METHYLACRYLIC ACID [(3S,4R,8R,9E)-6,14-DIKETO-10-METHYL-5-METHYLENE-7,13-DIOXATRICYCLO[10.2.1.04,8]PENTADECA-1(15),9-DIEN-3-YL] ESTER MSI2A InSource 6.615 506.2904 [M+H-C5H6O3]+ 40 3.544 3302363 0.999 [(3S,4R,8R,9E)-10-Methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate 2-methylacrylic acid [(3S,4R,8R,9E)-6,14-diketo-10-methyl-5-methylene-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] ester 23872150 PubChem C19H20O6 JMUOPRSXUVOHFE-SYAFJHLCSA-N C/C/1=C[C@@H]2[C@@H]([C@H](CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2 815 0.797 852 933 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 6.55
1-QUINOXALIN-2-YLBUTANE-1,2,3,4-TETROL MSI2A Regular 3.035 173.0709 [M+H-C2H6O3]+ 40 3.206 2720978 0.79 1-(2-Quinoxalinyl)-1,2,3,4-butanetetrol 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol 260008 PubChem C12H14N2O4 JNOHSLKLTQNYAD-UHFFFAOYSA-N C1=CC=C2C(=C1)N=CC(=N2)C(C(C(CO)O)O)O 508 0.662 617 735 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinoxalines 2.08
ILE PRO ILE MSI2A Regular 4.332 342.2385 [M+H]+ 20 1.316 4233779 0.896 Ile Pro Ile METLIN:17467 METLIN C17H31N3O4 JNTMAZFVYNDPLB-UHFFFAOYSA-N C(N)(C(=O)N1C(CCC1)C(=O)NC(C(=O)O)C(C)CC)C(C)CC 913 0.771 947 954 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 4.17
(3Z)-HEX-3-EN-1-YL (2E)-2-METHYLBUT-2-ENOATE MSI2A Regular 6.148 101.0593 [M+H-C6H10]+ 20 1.264 4049572 0.847 cis-3-Hexenyl tiglate (3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate HMDB0038279 HMDB C11H18O2 JNWQKXUWZWKUAY-JQEGGOPCSA-N CCC=C/CCOC(=O)C(C)=CC 584 0.882 870 908 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 6.75
(9Z,11E,13E,15Z)-OCTADECA-9,11,13,15-TETRAENOIC ACID METHYL ESTER MSI2A Regular 9.977 291.2311 [M+H]+ 20 3.464 2780337 0.752 cis-Parinaric acid methyl ester (9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid methyl ester 91699935 PubChem C19H30O2 JOSZZTLGHRSLOI-CXSCBKOLSA-N CC/C=CC=CC=CC=C/CCCCCCCC(=O)OC 942 0.953 949 973 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.76
(4S)-4-AMINO-5-HYDROXY-VALERIC ACID MSI2A Regular 0.564 116.0701 [M+H-H2O]+ 20 1.463 291169 0.976 (4S)-4-Amino-5-hydroxypentanoic acid (4S)-4-amino-5-hydroxy-valeric acid 9547920 PubChem C5H11NO3 JPYGFLFUDLRNKX-BYPYZUCNSA-N C(CC(=O)O)[C@@H](CO)N 653 0.767 839 867 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 0.89
5,8,14-TRIAZATETRACYCLO[10.3.1.02,11.04,9]HEXADECA-2,4,6,8,10-PENTAENE MSI2A Regular 4.494 212.1183 [M+H]+ 40 3.042 1062772 0.931 Varenicline 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene 170361 PubChem C13H13N3 JQSHBVHOMNKWFT-UHFFFAOYSA-N C1C2CNCC1C3=CC4=NC=CN=C4C=C23 943 0.877 959 976 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzazepines NA Benzazepines 4.85
BENZYL-METHYL-(4-PIPERIDYL)AMINE MSI2A InSource 5.49 178.1226 [M+H-C5H9N]+ 40 1.041 1397919 0.874 N-Benzyl-N-methylpiperidin-4-amine benzyl-methyl-(4-piperidyl)amine 1096081 PubChem C13H20N2 JQSWRIGANADNJD-UHFFFAOYSA-N CN(CC1=CC=CC=C1)C2CCNCC2 339 0.741 981 997 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 6.27
2,6-DIMETHYLISONICOTINIC ACID MSI2A InSource 1.986 122.0963 [M+H]+ 80 2.09 43944211 0.878 2,6-Dimethylisonicotinic acid 2,6-dimethylisonicotinic acid 4531896 PubChem C8H9NO2 JRJLLMLYUFAZOM-UHFFFAOYSA-N CC1=CC(=CC(=N1)C)C(=O)O 649 0.73 771 801 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 2.36
N-ACETYLORNITHINE MSI2A InSource 0.85 217.1179 [M+H]+ 20 2.085 3838755 0.909 N-Acetylornithine (2S)-5-amino-2-acetamidopentanoic acid N-Acetylornithine HMDB0003357 HMDB C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N CC(=O)N[C@@H](CCCN)C(O)=O 728 0.817 818 927 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 1.11
2-HYDROXY-5'-KETO-1',4,4'A-TRIMETHYL-4-VINYL-SPIRO[CYCLOPENTANE-1,6'-DECALIN]-1'-CARBOXYLIC ACID MSI2A InSource 5.881 303.1956 [M+H]+ 40 3.412 316565 0.859 4'-Ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid 2-hydroxy-5'-keto-1',4,4'a-trimethyl-4-vinyl-spiro[cyclopentane-1,6'-decalin]-1'-carboxylic acid 57509504 PubChem C20H30O4 JSXYBZIRJXMIMK-UHFFFAOYSA-N CC12CCCC(C1CCC3(C2=O)CC(CC3O)(C)C=C)(C)C(=O)O 556 0.66 674 915 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 6.34
2-AMINOHEPTANEDIOIC ACID MSI2A Regular 0.521 176.0914 [M+H]+ 20 1.824 28384792 0.947 2-Aminoheptanedioic acid 2-aminoheptanedioic acid HMDB0034252 HMDB C7H13NO4 JUQLUIFNNFIIKC-UHFFFAOYSA-N NC(CCCCC(O)=O)C(O)=O 734 0.79 855 961 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 0.99
SOLANIDINE MSI2A Regular 10.452 398.3424 [M+H]+ 80 2.525 9783762 0.964 Solanidine (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0�,¹�.0¹�,²³.0¹�,²²]tetracos-4-en-7-ol Solanidine HMDB0003236 HMDB C27H43NO JVKYZPBMZPJNAJ-OQFNDJACSA-N [H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C 850 0.814 937 948 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Solanidines and derivatives 10.11
L-PHENYLALANYL-L-ISOLEUCINE MSI2A Regular 4.64 279.1697 [M+H]+ 20 0.596 33674484 0.979 Phe-Ile L-phenylalanyl-L-isoleucine CHEBI:74717 ChEBI C15H22N2O3 JWBLQDDHSDGEGR-DRZSPHRISA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O 826 0.915 980 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.71
5-METHYL-4-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN-1-YL]BENZENE-1,3-DIOL MSI2A InSource 10.952 399.3267 [M+H]+ 40 2.993 180869 0.429 Neogrifolin 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol HMDB0030053 HMDB C22H32O2 JWDIUXFSIWOGDP-VZRGJMDUSA-N CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C=C(O)C=C1C 549 0.705 766 842 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 10.19
25-HYDROXYVITAMIN D3 MSI2A InSource 10.374 454.3892 [M+H]+ 20 1.031 81398275 0.977 Calcidiol (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol 25-hydroxyvitamin D3 HMDB0003550 HMDB C27H44O2 JWUBBDSIWDLEOM-DTOXIADCSA-N C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C 382 0.891 755 924 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 11.28
(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-DIHYDROXYETHYL]-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE MSI2A InSource 5.425 543.2804 [M+H-H2O]+ 20 2.56 950252 0.975 Beta-Cortolone (3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one 245259 PubChem C21H34O5 JXCOSKURGJMQSG-AIEJOZITSA-N C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O 615 0.694 781 986 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 5.53
2,3-DIHYDRO-1H-INDOLE-2,3-DIONE MSI2A Regular 3.142 148.0392 [M+H]+ 40 2.367 922232 0.947 1H-Indole-2,3-dione 2,3-dihydro-1H-indole-2,3-dione HMDB0061933 HMDB C8H5NO2 JXDYKVIHCLTXOP-UHFFFAOYSA-N O=C1NC2=CC=CC=C2C1=O 898 0.87 940 964 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 2.41
METHYL (4Z,10Z,13Z,16Z)-DOCOSA-4,10,13,16-TETRAENOATE MSI2A Regular 11.594 347.2939 [M+H]+ 20 3.52 6071261 0.981 (4Z,10Z,13Z,16Z)-docosa-4,10,13,16-tetraenoic acid methyl ester methyl (4Z,10Z,13Z,16Z)-docosa-4,10,13,16-tetraenoate 16211081 PubChem C23H38O2 JXKCBSKPWHNCFL-MUDRAGMJSA-N CCCCC/C=CC/C=CC/C=CCCCC/C=CCCC(=O)OC 694 0.84 813 839 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 12.12
(9Z,12Z)-OCTADECA-9,12-DIEN-1-OL MSI2A InSource 11.872 263.2727 [M+H-H2O]+ 20 2.58 3720579 0.668 (9Z,12Z)-octadecadien-1-ol (9Z,12Z)-octadeca-9,12-dien-1-ol LMFA05000557 LipidMaps C18H34O JXNPEDYJTDQORS-HZJYTTRNSA-N C(C/C=CC/C=CCCCCC)CCCCCCO 926 0.828 936 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 11
L-PHENYLALANYL-L-GLUTAMIC ACID MSI2A Regular 1.253 295.1284 [M+H]+ 20 1.065 3836758 0.818 Phe-Glu L-phenylalanyl-L-glutamic acid CHEBI:74712 ChEBI C14H18N2O5 JXWLMUIXUXLIJR-QWRGUYRKSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O 646 0.827 897 914 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.96
4-HYDROXY-4-METHYLTETRAHYDRO-2H-PYRAN-2-ONE MSI2A Regular 1.558 131.0698 [M+H]+ 20 1.725 4468393 0.971 4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one LMFA07040003 LipidMaps C6H10O3 JYVXNLLUYHCIIH-UHFFFAOYSA-N C1C(CCOC1=O)(C)O 950 0.963 965 996 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 1.68
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID ETHYL ESTER MSI2A InSource 12.087 561.4868 [M+H]+ 40 2.879 235337 1 Ethyl linolenate (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ethyl ester 5367460 PubChem C20H34O2 JYYFMIOPGOFNPK-AGRJPVHOSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OCC 781 0.741 830 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11.25
2-[5-[2-[2-[5-(2-HYDROXYBUTYL)TETRAHYDROFURAN-2-YL]PROPANOYLOXY]PROPYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACID MSI2A Regular 6.058 181.1217 [M+H-C10H20O5]+ 20 3.194 944235 0.964 Bonactin 2-[5-[2-[2-[5-(2-hydroxybutyl)tetrahydrofuran-2-yl]propanoyloxy]propyl]tetrahydrofuran-2-yl]propionic acid 11741721 PubChem C21H36O7 JZCRGJSEBZCNAR-UHFFFAOYSA-N CCC(CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O)O 550 0.678 645 710 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 6.34
(4S)-4-AMINO-4-{[(1S)-1-CARBOXYETHYL]CARBAMOYL}BUTANOIC ACID MSI2A InSource 0.503 201.0866 [M+H]+ 20 1.317 1973395 1 Glutamylalanine (4S)-4-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid HMDB0003764 HMDB C8H14N2O5 JZDHUJAFXGNDSB-WHFBIAKZSA-N C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 555 0.737 880 904 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.97
GLYCYLGLYCYL-L-PHENYLALANINE MSI2A Regular 1.888 166.0863 [M+H-C4H6N2O2]+ 20 0.44 280159307 0.961 Gly-Gly-Phe glycylglycyl-L-phenylalanine CHEBI:73905 ChEBI C13H17N3O4 KAJAOGBVWCYGHZ-JTQLQIEISA-N NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O 843 1 988 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 2.05
(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE MSI2A Regular 9.026 340.1903 [M+H]+ 40 2.393 2280104 0.817 Dehydropipernonaline (2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one HMDB0040811 HMDB C21H25NO3 KAYVDASZRFLFRZ-PQECNABGSA-N O=C(C=CC=CCCC=CC1=CC=C2OCOC2=C1)N1CCCCC1 732 0.775 897 908 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 9.18
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID MSI2A InSource 1.204 226.0708 [M+H-H2O]+ 40 3.499 5836563 0.954 Aceneuramic acid (4S,5R,6R,7S,8R)-4,6,7,8,9-pentahydroxy-5-[(1-hydroxyethylidene)amino]-2-oxononanoic acid DB11797 DrugBank C11H19NO9 KBGAYAKRZNYFFG-BOHATCBPSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(N=C(C)O)[C@@]([H])(O)CC(=O)C(O)=O 690 0.767 737 856 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Sugar acids and derivatives 1.2
2-(4B,8,8,10A-TETRAMETHYL-2-METHYLENE-1,3,4,4A,5,6,7,8A,9,10-DECAHYDROPHENANTHREN-1-YL)ACETIC ACID MSI2A Regular 9.413 319.2623 [M+H]+ 20 3.915 1312366 0.904 2-(4b,8,8,10a-Tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid 2-(4b,8,8,10a-tetramethyl-2-methylene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid 102571689 PubChem C21H34O2 KBJOZJOQKIKCNS-UHFFFAOYSA-N CC1(CCCC2(C1CCC3(C2CCC(=C)C3CC(=O)O)C)C)C 713 0.771 776 879 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids 16-oxosteroids 9.07
N-ACETYLHISTIDINE MSI2A Regular 0.619 198.0873 [M+H]+ 20 2.403 1707644 0.384 (2S)-2-acetamido-3-(1H-imidazol-3-ium-5-yl)propionate N-acetylhistidine 51669405 PubChem C8H11N3O3 KBOJOGQFRVVWBH-ZETCQYMHSA-N CC(=O)N[C@@H](CC1=C[NH+]=CN1)C(=O)[O-] 526 0.682 746 991 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.38
(4E,6Z,8R,10Z)-8-HYDROXYHEXADECA-4,6,10-TRIENOIC ACID MSI2A InSource 7.014 370.2045 [M+H-H2O]+ 20 3.57 4099390 0.767 (4E,6Z,8R,10Z)-8-Hydroxyhexadeca-4,6,10-trienoic acid (4E,6Z,8R,10Z)-8-hydroxyhexadeca-4,6,10-trienoic acid 90469827 PubChem C16H26O3 KBOVKDIBOBQLRS-UDJPSOMTSA-N CCCCC/C=CC[C@H](/C=CC=CCCC(=O)O)O 654 0.678 693 929 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 6.99
LUTEIN MSI2A InSource 13.013 552.4272 [M+H]+ 20 4.781 9647337 1 Lutein LMPR01070274 LipidMaps C40H56O2 KBPHJBAIARWVSC-RGZFRNHPSA-N [C@H]1(C(C[C@@H](O)C=C1C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@H](O)CC2C)(C)C)C)C)/C)/C 694 0.749 792 852 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Xanthophylls 12.51
(2S)-2-[[(2S)-2-AZANYL-3-(1H-INDOL-3-YL)PROPANOYL]AMINO]-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID MSI2A InSource 3.185 324.1456 [M+2H]2+ 40 2.912 957250 0.755 Trp-His (2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid 10154381 PubChem C17H19N5O3 KBUBZAMBIVEFEI-ZFWWWQNUSA-N C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CN=CN3)C(=O)O)N 717 0.755 826 877 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.37
7,8-DIAMINONONANOIC ACID MSI2A InSource 2.633 216.1594 [M+H]+ 40 2.93 863768 0.684 7,8-diaminononanoic acid 7,8-diaminononanoic acid LMFA01100062 LipidMaps C9H20N2O2 KCEGBPIYGIWCDH-UHFFFAOYSA-N C(=O)(O)CCCCCC(N)C(N)C 583 0.733 680 856 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.81
2-AMINO-3-(1H-INDOL-3-YL)PROPIONIC ACID METHYL ESTER MSI2A InSource 3.726 261.1596 [M+H-NH3]+ 40 2.861 365066 0.702 Methyl 2-amino-3-(1H-indol-3-yl)propanoate 2-amino-3-(1H-indol-3-yl)propionic acid methyl ester 122205 PubChem C12H14N2O2 KCUNTYMNJVXYKZ-UHFFFAOYSA-N COC(=O)C(CC1=CNC2=CC=CC=C21)N 798 0.714 829 936 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.61
3-[(2Z)-2-[[3-(2-CARBOXYETHYL)-5-[[(2S)-3-ETHYL-4-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[[(2S)-4-ETHYL-3-METHYL-5-OXO-1,2-DIHYDROPYRROL-2-YL]METHYL]-4-METHYL-PYRROL-3-YL]PROPANOIC ACID MSI2A InSource 5.359 593.332 [M+H]+ 40 3.105 855240746 0.973 UROBILIN 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid 6433298 PubChem C33H42N4O6 KDCCOOGTVSRCHX-UYMYUHGCSA-N CCC1=C(C(=O)N[C@H]1CC2=C(C(=C(N2)/C=C/C(=C(C(=N3)C[C@H]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C 729 0.829 854 891 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Bilirubins 6.12
5-(4-FLUOROPHENYL)-N-(4-HYDROXYPHENYL)-1-[2-[(2R,4R)-4-OXIDANYL-6-OXIDANYLIDENE-OXAN-2-YL]ETHYL]-4-PHENYL-2-PROPAN-2-YL-PYRROLE-3-CARBOXAMIDE MSI2A Regular 7.285 557.2439 [M+H]+ 20 1.098 71068010 0.976 P-Hydroxyatorvastatin lactone 5-(4-fluorophenyl)-N-(4-hydroxyphenyl)-1-[2-[(2R,4R)-4-oxidanyl-6-oxidanylidene-oxan-2-yl]ethyl]-4-phenyl-2-propan-2-yl-pyrrole-3-carboxamide 9937602 PubChem C33H33FN2O5 KDJMDZSAAFACAM-KAYWLYCHSA-N CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)O 905 0.796 973 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 8.17
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(1,3,5-TRIHYDROXY-1,5-DIMETHYL-HEXYL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE MSI2A InSource 5.224 465.3212 [M+H-2H2O]+ 40 3.75 1116671 0.93 2,3,14-Trihydroxy-10,13-dimethyl-17-(2,4,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 2,3,14-trihydroxy-10,13-dimethyl-17-(1,3,5-trihydroxy-1,5-dimethyl-hexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 23900102 PubChem C27H44O7 KFDXTFNNJRBTMR-UHFFFAOYSA-N CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CC(CC(C)(C)O)O)O)O 894 0.855 906 961 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 6.04
(12Z,15Z)-9,10,11-TRIHYDROXYOCTADECA-12,15-DIENOIC ACID MSI2A Regular 5.662 275.1999 [M+H-3H2O]+ 20 3.276 5391388 0.965 (12Z,15Z)-9,10,11-Trihydroxyoctadeca-12,15-dienoic acid (12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-dienoic acid 56671117 PubChem C18H32O5 KFINXCASWPGHEW-UYOLCUGSSA-N CC/C=CC/C=CC(C(C(CCCCCCCC(=O)O)O)O)O 939 0.899 946 972 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 5.63
LEU-PHE MSI2A Regular 4.533 279.17 [M+H]+ 20 0.65 17423413 0.98 Leu-Phe L-leucyl-L-phenylalanine Leu-Phe CHEBI:73585 ChEBI C15H22N2O3 KFKWRHQBZQICHA-STQMWFEESA-N CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 787 0.895 979 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.64
(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-KETO-5,9,13-TRIMETHYL-TETRACYCLO[11.2.1.0^{1,10}.0^{4,9}]HEXADECANE-5-CARBOXYLIC ACID MSI2A Regular 6.945 319.2261 [M+H]+ 20 2.928 4290316 0.993 Isosteviol (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-14-keto-5,9,13-trimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid 99514 PubChem C20H30O3 KFVUFODCZDRVSS-XGBBNYNSSA-N C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O)C 969 0.906 976 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 7.19
5-CHLORO-N-{[(5S)-2-OXO-3-[4-(3-OXOMORPHOLIN-4-YL)PHENYL]-1,3-OXAZOLIDIN-5-YL]METHYL}THIOPHENE-2-CARBOXAMIDE MSI2A Regular 5.271 436.073 [M+H]+ 40 1.388 30789721 0.995 Rivaroxaban 5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide DB06228 DrugBank C19H18ClN3O5S KGFYHTZWPPHNLQ-AWEZNQCLSA-N ClC1=CC=C(S1)C(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O 796 0.798 932 940 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 4.84
NEOABIETIC ACID MSI2A Regular 7.991 303.2314 [M+H]+ 20 3.635 288220 1 Neoabietic acid Neoabietic acid LMPR0104050004 LipidMaps C20H30O2 KGMSWPSAVZAMKR-ONCXSQPRSA-N [C@@]1(C(=O)O)(C)CCC[C@@]2([C@@]3(C(=CC(=C(C)C)CC3)CC[C@@]12[H])[H])C 449 0.668 646 848 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.69
(3S)-5-[(1R,2R,8AS)-2-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]-3-METHYL-VALERIC ACID MSI2A Regular 9.484 307.2622 [M+H-H2O]+ 20 3.634 703634 0.784 (3S)-5-[(1R,2R,8As)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]-3-methyl-valeric acid 23844029 PubChem C20H36O3 KHCCSRVJJDOANA-ZOSGAXDSSA-N C[C@@H](CC[C@@H]1[C@]2(CCCC(C2CC[C@@]1(C)O)(C)C)C)CC(=O)O 671 0.705 729 786 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.58
4-[2-[(1R,4AS,5R,6R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]-1-HYDROXY-ETHYL]-2H-FURAN-5-ONE MSI2A InSource 5.552 431.2772 [M+H-H2O]+ 40 3.747 703785 0.743 4-[2-[(1R,4As,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]-1-hydroxy-ethyl]-2H-furan-5-one 23757050 PubChem C20H30O5 KHQNSSJNIXVKMK-QSCDNJGLSA-N C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CC(C3=CCOC3=O)O)(C)CO)O 683 0.693 734 965 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 6.35
SULFAMIC ACID [(2S,6S,9R)-4,4,11,11-TETRAMETHYL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER MSI2A Regular 4.488 357.1327 [M+NH4]+ 20 2.203 92781405 0.969 [(2S,6S,9R)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate sulfamic acid [(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester 44309678 PubChem C12H21NO8S KJADKKWYZYXHBB-FKIWMHTNSA-N CC1(O[C@@H]2CO[C@@]3([C@H](C2O1)OC(O3)(C)C)COS(=O)(=O)N)C 919 0.795 950 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Dioxolopyrans NA Dioxolopyrans 3.72
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-3-ONE MSI2A Regular 3.688 145.0646 [M+H-H2O]+ 40 2.131 142340 0.866 4,5-Dihydro-1-benzoxepin-3(2H)-one 2,3,4,5-tetrahydro-1-benzoxepin-3-one HMDB0029714 HMDB C10H10O2 KKXKJOBVUSXAFR-UHFFFAOYSA-N O=C1CCC2=CC=CC=C2OC1 624 0.73 867 932 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxepines NA Benzoxepines 4.45
L-PHENYLALANYL-L-GLUTAMINE MSI2A Regular 2.264 294.1451 [M+H]+ 40 3.201 847935 0.607 Phe-Gln L-phenylalanyl-L-glutamine CHEBI:90354 ChEBI C14H19N3O4 KLAONOISLHWJEE-QWRGUYRKSA-N N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC1=CC=CC=C1 740 0.664 801 947 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.12
N-ACETYLPUTRESCINE MSI2A Regular 1.195 131.1174 [M+H]+ 20 0.953 228507992 0.971 N-Acetylputrescine N-(4-aminobutyl)acetamide N-Acetylputrescine HMDB0002064 HMDB C6H14N2O KLZGKIDSEJWEDW-UHFFFAOYSA-N CC(=O)NCCCCN 669 0.889 813 831 MONA Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids 1.61
(E)-3-PHENYL-1-PIPERIDINO-PROP-2-EN-1-ONE MSI2A InSource 6.876 276.1594 [M+H]+ 40 1.587 2680045 0.978 1-Cinnamoylpiperidine (E)-3-phenyl-1-piperidino-prop-2-en-1-one 764160 PubChem C14H17NO KNOXUMZPTHELAO-MDZDMXLPSA-N C1CCN(CC1)C(=O)/C=C/C2=CC=CC=C2 791 0.724 897 964 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids and derivatives 6.64
8-OXO-NONANOIC ACID MSI2A Regular 2.401 137.0959 [M+H-2H2O]+ 40 2.655 2236178 0.971 8-oxo-nonanoic acid LMFA01060159 LipidMaps C9H16O3 KNPGTJGXMGNBAY-UHFFFAOYSA-N C(O)(=O)CCCCCCC(C)=O 871 0.843 898 934 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 3.1
DEC-9-YN-1-OL MSI2A InSource 6.196 358.2591 [M+H-H2O]+ 40 1.852 25533019 0.943 9-Decyn-1-ol dec-9-yn-1-ol 543752 PubChem C10H18O KOAOUMQUUZNRLL-UHFFFAOYSA-N C#CCCCCCCCCO 829 0.757 913 983 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 6.95
(9Z,11E,13E)-OCTADECA-9,11,13-TRIENOIC ACID METHYL ESTER MSI2A Regular 10.473 293.2464 [M+H]+ 20 3.318 684620 0.958 Methyl alpha-eleostearate (9Z,11E,13E)-octadeca-9,11,13-trienoic acid methyl ester 21718552 PubChem C19H32O2 KOJYENXGDXRGDK-ZUGARUELSA-N CCCC/C=C/C=C/C=CCCCCCCCC(=O)OC 839 0.852 907 933 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11
9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID ETHYL ESTER MSI2A InSource 5.91 227.0815 [M+H-C2H6O]+ 40 1.232 858033 0.756 9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester CHEBI:92850 ChEBI C14H12N2O2 KOVRZNUMIKACTB-UHFFFAOYSA-N CCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2 682 0.667 927 940 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Pyridoindoles Beta carbolines 5
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE MSI2A Regular 6.58 227.1431 [M+H-3H2O]+ 40 3.059 2918592 0.817 Brefeldin A (1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one DB07348 DrugBank C16H24O4 KQNZDYYTLMIZCT-KQPMLPITSA-N [H][C@]1(O)C[C@@]2([H])C=CCCC[C@]([H])(C)OC(=O)C=C[C@@]([H])(O)[C@]2([H])C1 909 0.828 904 916 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 5.68
LINOLEOYL-EA MSI2A Regular 10.834 324.2896 [M+H]+ 20 2.386 57412764 0.972 Linoleoyl ethanolamide (9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide Linoleoyl-EA HMDB0012252 HMDB C20H37NO2 KQXDGUVSAAQARU-HZJYTTRNSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)NCCO 899 0.673 897 921 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 11.27
O-TOLYL(2-THIAZOLIN-2-YL)AMINE MSI2A InSource 5.102 240.1504 [M+H]+ 40 2.499 2905598 0.977 N-(2-Methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine o-tolyl(2-thiazolin-2-yl)amine 2064062 PubChem C10H12N2S KRKBAXHCIRTHOA-UHFFFAOYSA-N CC1=CC=CC=C1NC2=NCCS2 800 0.735 863 884 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Aniline and substituted anilines 5.1
1-(3,3-DIMETHYLNORBORNAN-2-YL)PROPAN-1-OL MSI2A Regular 7.23 165.1632 [M+H-H2O]+ 20 1.79 1625154 0.983 1-(3,3-Dimethylbicyclo[2.2.1]hept-2-yl)-1-propanol 1-(3,3-dimethylnorbornan-2-yl)propan-1-ol 4462927 PubChem C12H22O KRNBCGJRVQDZBV-UHFFFAOYSA-N CCC(C1C2CCC(C2)C1(C)C)O 948 0.918 966 975 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 7.02
L-VALYL-L-VALINE MSI2A Regular 2.817 217.1544 [M+H]+ 20 0.473 94443207 0.971 Val-Val L-valyl-L-valine CHEBI:73704 ChEBI C10H20N2O3 KRNYOVHEKOBTEF-YUMQZZPRSA-N CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(O)=O 696 0.913 976 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2
2-AMINO-5-OXOHEXANOIC ACID MSI2A Regular 0.891 128.0701 [M+H-H2O]+ 20 1.501 581428 0.709 2-amino-5-oxohexanoic acid 2-amino-5-oxohexanoic acid CHEBI:19450 ChEBI C6H11NO3 KSIJECNNZVKMJG-UHFFFAOYSA-N CC(=O)CCC(N)C(O)=O 449 0.798 915 971 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 0.89
N-METHYL-L-ISOLEUCINE MSI2A Regular 1.014 146.1171 [M+H]+ 20 0.871 4390048 0.749 N-methyl-L-isoleucine N-methyl-L-isoleucine CHEBI:43312 ChEBI C7H15NO2 KSPIYJQBLVDRRI-WDSKDSINSA-N CC[C@H](C)[C@H](NC)C(O)=O 553 0.731 928 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Isoleucine and derivatives 1.77
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-METHYLOL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-4-HYDROXY-2-METHYLOL-6-[(1S,4S,5'S,7S,8R,9S,13R,16S)-5',7,9,13-TETRAMETHYL-5'-[[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]SPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-ENE-6,2'-TETRAHYDROFURAN]-16-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 7.265 593.3663 [M+H]+ 20 1.935 4688218 0.854 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[(1S,4S,5'S,7S,8R,9S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methylol-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-methylol-6-[(1S,4S,5'S,7S,8R,9S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-tetrahydrofuran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 133053833 PubChem C57H92O28 KSQDOQZKXFUZMV-XGXFQOKCSA-N C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)OC11CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 266 0.663 697 732 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 6.34
(E,3S,5R)-7-[4-(4-FLUOROPHENYL)-5-(HYDROXYMETHYL)-2,6-DI(PROPAN-2-YL)PYRIDIN-3-YL]-3,5-BIS(OXIDANYL)HEPT-6-ENOIC ACID MSI2A InSource 6.746 573.2401 [M+H-H2O]+ 40 3.961 7115669 0.377 (E,3S,5R)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-methylol-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid (E,3S,5R)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-bis(oxidanyl)hept-6-enoic acid 98008769 PubChem C25H32FNO5 KUWDGQVSBKGOIJ-MYQPPDNISA-N CC(C)C1=C(C(=C(C(=N1)C(C)C)CO)C2=CC=C(C=C2)F)/C=C/[C@@H](C[C@@H](CC(=O)O)O)O 391 0.688 592 683 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Phenylpyridines 6.09
2-AMINO-3-(5-METHOXY-1H-INDOL-3-YL)PROPIONIC ACID MSI2A InSource 3.009 189.1022 [M+H]+ 40 3.2 477999 0.959 5-Methoxy-dl-tryptophan 2-amino-3-(5-methoxy-1H-indol-3-yl)propionic acid 119802 PubChem C12H14N2O3 KVNPSKDDJARYKK-UHFFFAOYSA-N COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N 688 0.731 789 820 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Serotonins 2.67
N-PALMITOYL GLYCINE MSI2A Regular 10.02 314.2691 [M+H]+ 20 2.005 6601637 0.933 Palmitoylglycine 2-hexadecanamidoacetic acid N-palmitoyl glycine HMDB0013034 HMDB C18H35NO3 KVTFEOAKFFQCCX-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCC(O)=O 906 0.782 937 937 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 9.76
2-CYCLOPROPYLACETIC ACID MSI2A Regular 0.676 101.0593 [M+H]+ 20 1.266 14370414 0.921 Cyclopropylacetic acid 2-cyclopropylacetic acid 138440 PubChem C5H8O2 KVVDRQDTODKIJD-UHFFFAOYSA-N C1CC1CC(=O)O 516 0.879 937 971 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 1.19
2,3-DIHYDROXYPROPYL (9Z)-HEXADEC-9-ENOATE MSI2A Regular 10.713 329.2682 [M+H]+ 20 3.191 7857424 0.972 1-[(9Z)-hexadecenoyl]glycerol 2,3-dihydroxypropyl (9Z)-hexadec-9-enoate CHEBI:133596 ChEBI C19H36O4 KVYUBFKSKZWZSV-FPLPWBNLSA-N OCC(COC(=O)CCCCCCC/C=CCCCCCC)O 894 0.856 908 913 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 9.85
3-(1-HYDROXY-4-METHYL-HEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE MSI2A Regular 5.328 213.1485 [M+H-H2O]+ 20 3.135 11415415 0.991 5-(Hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one 3-(1-hydroxy-4-methyl-hexyl)-5-methylol-tetrahydrofuran-2-one 23930375 PubChem C12H22O4 KWEIJKWXQKCOKC-UHFFFAOYSA-N CCC(C)CCC(C1CC(OC1=O)CO)O 870 0.821 899 904 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 4.6
GUINEENSINE MSI2A Regular 10.74 384.2535 [M+H]+ 40 2.397 21777346 0.967 Guineensine FDB006627 FoodDB C24H33NO3 LABDNHMJCNMPGH-UHFFFAOYSA-N CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC=C2OCOC2=C1 945 0.859 966 975 NIST20 HighRes MSMS NA NA NA NA NA 11.24
(2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]OXY-2,4B,8,8-TETRAMETHYL-2-VINYL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-3-YL]OXY]-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 6.383 451.3056 [M+H-C5H8O4]+ 40 3.433 272302 0.201 (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-2,4b,8,8-tetramethyl-2-vinyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol 24013853 PubChem C31H50O10 LABWQTNVUKYYIP-ANNCGNFZSA-N C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(=CC2(C)C=C)CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)C)O)O)O 567 0.692 739 842 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 7.08
5-(2-AMINOETHYL)BENZENE-1,2,3-TRIOL MSI2A Regular 0.933 153.0542 [M+H-NH3]+ 20 2.082 628831 0.733 5-Hydroxydopamine 5-(2-aminoethyl)benzene-1,2,3-triol HMDB0004817 HMDB C8H11NO3 LCAINUZZHIZKKS-UHFFFAOYSA-N NCCC1=CC(O)=C(O)C(O)=C1 526 0.767 754 934 NIST17 MSMS Organic compounds Benzenoids Phenols Benzenediols Catecholamines and derivatives 1.49
LICOARYLCOUMARIN MSI2A InSource 6.143 383.1126 [M+H]+ 40 3.969 746844 0.949 Licoarylcoumarin LMPK12160019 LipidMaps C21H20O6 LCRIQVFKVCYUAO-UHFFFAOYSA-N C=1(C=C(C2=C(C1C(C=C)(C)C)OC(C(=C2)C3=CC=C(C=C3O)O)=O)OC)O 609 0.684 724 855 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Hydroxyisoflavonoids Hydroxyisoflavonoids 7.08
CROTONIC ACID MSI2A Regular 0.686 87.0437 [M+H]+ 20 1.141 472754 0.99 But-2-enoic acid (2E)-but-2-enoic acid Crotonic acid HMDB0010720 HMDB C4H6O2 LDHQCZJRKDOVOX-NSCUHMNNSA-N CC=CC(O)=O 332 0.653 617 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids 0.88
3-[3-[(4-FLUOROPHENYL)SULFONYLAMINO]-1,2,3,4-TETRAHYDROCARBAZOL-9-YL]PROPIONIC ACID MSI2A InSource 4.468 342.2065 [M+H-C6H6FNO2S]+ 80 1.571 2046362 0.687 BAY-u3405 3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid 5036 PubChem C21H21FN2O4S LDXDSHIEDAPSSA-UHFFFAOYSA-N C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O 480 0.65 789 862 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Carbazoles Carbazoles 5.04
ISOQUINOLINE-1,5-DIOL MSI2A InSource 2.007 190.1438 [M+H]+ 40 1.323 919198 0.482 isoquinoline-1,5-diol isoquinoline-1,5-diol CHEBI:64044 ChEBI C9H7NO2 LFUJIPVWTMGYDG-UHFFFAOYSA-N Oc1cccc2c(O)nccc12 684 0.832 894 925 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives NA Isoquinolines and derivatives 2.64
ARACHIDONOYL-EA MSI2A Regular 10.914 348.2884 [M+H]+ 20 3.718 1585313 0.877 Anandamide (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide Arachidonoyl-EA HMDB0004080 HMDB C22H37NO2 LGEQQWMQCRIYKG-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)NCCO 872 0.892 905 944 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 11.49
BIOPTERIN MSI2A Regular 0.813 238.0935 [M+H]+ 40 4.048 4400050 0.658 Biopterin 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4-dihydropteridin-4-one Biopterin HMDB0000468 HMDB C9H11N5O3 LHQIJBMDNUYRAM-DZSWIPIPSA-N C[C@H](O)[C@H](O)C1=NC2=C(NC(N)=NC2=O)N=C1 846 0.864 858 982 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Biopterins and derivatives 1.58
N-PHENYLACETYLPHENYLALANINE MSI2A Regular 4.777 284.1282 [M+H]+ 20 1.158 1894385 0.969 N-Phenylacetylphenylalanine (2S)-3-phenyl-2-(2-phenylacetamido)propanoic acid N-Phenylacetylphenylalanine HMDB0002372 HMDB C17H17NO3 LIIPHJDKZNTNII-HNNXBMFYSA-N OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC1=CC=CC=C1 979 0.815 987 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 5.05
ALA-VAL MSI2A InSource 0.669 442.1921 [M+H]+ 20 0.436 59228782 0.994 Alanyl-Valine (2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoic acid Ala-Val HMDB0028700 HMDB C8H16N2O3 LIWMQSWFLXEGMA-WDSKDSINSA-N CC(C)[C@H](NC(=O)[C@H](C)N)C(O)=O 436 0.703 876 893 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.12
3-METHOXY-1-METHYL-4-QUINOLONE MSI2A Regular 4.704 190.0864 [M+H]+ 40 2.76 1703236 0.994 4(1H)-Quinolinone, 3-methoxy-1-methyl- 3-methoxy-1-methyl-4-quinolone 605012 PubChem C11H11NO2 LJFGKFSVGOVCKM-UHFFFAOYSA-N CN1C=C(C(=O)C2=CC=CC=C21)OC 655 0.685 789 834 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 5.13
2-AMINO-3-[4-(CARBOXYMETHYL)PHENYL]PROPIONIC ACID MSI2A Regular 1.806 224.0918 [M+H]+ 40 2.934 683876 0.473 2-Amino-3-[4-(carboxymethyl)phenyl]propanoic acid 2-amino-3-[4-(carboxymethyl)phenyl]propionic acid 4469363 PubChem C11H13NO4 LJHYWUVYIKCPGU-UHFFFAOYSA-N C1=CC(=CC=C1CC(C(=O)O)N)CC(=O)O 784 0.752 848 904 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.62
N-ACETYL-BETA-ALANINE MSI2A Regular 0.668 114.0546 [M+H-H2O]+ 20 1.654 688474 0.776 N-Acetyl-beta-alanine 3-[(1-hydroxyethylidene)amino]propanoic acid N-acetyl-beta-alanine HMDB0061880 HMDB C5H9NO3 LJLLAWRMBZNPMO-UHFFFAOYSA-N CC(O)=NCCC(O)=O 512 0.682 822 913 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 0.81
7-(1-HYDROXY-1-METHYL-ETHYL)-1,4A-DIMETHYL-DECALIN-1-OL MSI2A InSource 7.362 227.1737 [M+H-2H2O]+ 20 3.356 163385 0.672 Cryptomeridiol 7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-decalin-1-ol 4655876 PubChem C15H28O2 LKKDASYGWYYFIK-UHFFFAOYSA-N CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O 640 0.667 729 941 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids 7.6
(9Z,12E)-15,16-DIHYDROXYOCTADECA-9,12-DIENOIC ACID MSI2A Regular 7.056 277.2157 [M+H-2H2O]+ 20 3.316 10524013 0.992 MCULE-6062330038 (9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid 45783236 PubChem C18H32O4 LKLLJYJTYPVCID-JVVXYUKTSA-N CCC(C(C/C=C/C/C=CCCCCCCCC(=O)O)O)O 943 0.96 955 968 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 7.73
(2R)-2-AMINO-3-[(5-ACETAMIDO-2-HYDROXYPHENYL)SULFANYL]PROPANOIC ACID MSI2A Regular 1.568 271.0743 [M+H]+ 20 1.586 281619824 0.932 3-(Cystein-S-yl)acetaminophen (2R)-2-amino-3-[(5-acetamido-2-hydroxyphenyl)sulfanyl]propanoic acid HMDB0240217 HMDB C11H14N2O4S LLHICPSCVFRWDT-QMMMGPOBSA-N CC(=O)NC1=CC=C(O)C(SC[C@H](N)C(O)=O)=C1 931 0.839 962 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-cysteine-S-conjugates 1.67
3-(ETHYLIMINOMETHYLIDENEAMINO)-N,N-DIMETHYL-PROPAN-1-AMINE MSI2A InSource 3.686 359.2653 [M+H]+ 40 1.135 914146 0.983 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide 3-(ethyliminomethylideneamino)-N,N-dimethyl-propan-1-amine 15908 PubChem C8H17N3 LMDZBCPBFSXMTL-UHFFFAOYSA-N CCN=C=NCCCN(C)C 529 0.66 832 853 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Trialkylamines 4.32
METHYL (Z)-OCTADEC-12-ENOATE MSI2A Regular 11.325 297.2791 [M+H]+ 20 3.411 51519343 0.971 cis-12-Octadecenoic acid methyl ester methyl (Z)-octadec-12-enoate 12963317 PubChem C19H36O2 LMWAESDDOGRMOK-FPLPWBNLSA-N CCCCC/C=CCCCCCCCCCCC(=O)OC 993 0.956 993 995 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 11.45
2-(2-NAPHTHYLAMINO)-N-[(E)-(4-NITROBENZYLIDENE)AMINO]ACETAMIDE MSI2A InSource 6.094 241.1337 [M+H-H2O]+ 40 2.807 541675 0.948 2-(Naphthalen-2-ylamino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide 2-(2-naphthylamino)-N-[(E)-(4-nitrobenzylidene)amino]acetamide 9579670 PubChem C19H16N4O3 LNADUXVVJSQBAR-CIAFOILYSA-N C1=CC=C2C=C(C=CC2=C1)NCC(=O)N/N=C/C3=CC=C(C=C3)[N+](=O)[O-] 593 0.685 777 925 NIST20 HighRes MSMS Organic compounds Benzenoids Naphthalenes Naphthalenes 5.82
L-HISTIDYL-L-PROLINE MSI2A Regular 1.186 253.1293 [M+H]+ 20 1.642 6848315 0.942 His-Pro L-histidyl-L-proline CHEBI:74055 ChEBI C11H16N4O3 LNCFUHAPNTYMJB-IUCAKERBSA-N N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O 940 0.86 968 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.29
2-ETHYL-3-METHYLPYRAZINE MSI2A InSource 3.861 193.1699 [M+H]+ 40 2.827 245973 1 2-Ethyl-3-methylpyrazine, 9CI 2-ethyl-3-methylpyrazine HMDB0041254 HMDB C7H10N2 LNIMMWYNSBZESE-UHFFFAOYSA-N CCC1=C(C)N=CC=N1 688 0.753 796 894 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazines 3.92
DIMETHYL SUBERATE MSI2A InSource 5.154 224.1281 [M+H-CH4O]+ 40 2.318 902409 0.894 Dimethyl suberate CHEBI:81345 ChEBI C10H18O4 LNLCRJXCNQABMV-UHFFFAOYSA-N COC(=O)CCCCCCC(=O)OC 834 0.714 860 940 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 5.16
[(2-ETHYL-6-METHYLPHENYL)(1-METHOXYPROPAN-2-YL)AMINO](OXO)ACETIC ACID MSI2A InSource 5.702 250.1438 [M+H-CH4O]+ 40 3.246 2702008 0.94 [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid [(2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino](oxo)acetic acid CHEBI:83652 ChEBI C15H21NO4 LNOOSYCKMKZOJB-UHFFFAOYSA-N CCc1cccc(C)c1N(C(C)COC)C(=O)C(O)=O 708 0.714 775 851 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids and derivatives 5.14
15-KETO-PGF2ALPHA MSI2A InSource 5.683 413.3013 [M+H-H2O]+ 40 3.598 333699 0.888 15-Keto-prostaglandin F2a (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid 15-keto-PGF2alpha HMDB0004240 HMDB C20H32O5 LOLJEILMPWPILA-AMFHKTBMSA-N CCCCCC(=O)C=C[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O 581 0.656 705 856 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.08
NORFENEFRINE MSI2A InSource 1.163 197.0915 [M+H]+ 20 1.327 4644605 0.928 norfenefrine CHEBI:134779 ChEBI C8H11NO2 LRCXRAABFLIVAI-UHFFFAOYSA-N NCC(O)C1=CC(O)=CC=C1 263 0.676 797 999 NIST17 MSMS Organic compounds Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2.07
XANTHINE MSI2A Regular 1.03 153.0406 [M+H]+ 80 1.271 3595708 0.967 Xanthine 2,3,6,7-tetrahydro-1H-purine-2,6-dione Xanthine HMDB0000292 HMDB C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N O=C1NC2=C(NC=N2)C(=O)N1 944 0.812 969 969 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.07
L-LEUCYL-L-THREONINE MSI2A Regular 2.232 233.1494 [M+H]+ 20 0.593 13060391 0.919 Leu-Thr L-leucyl-L-threonine CHEBI:73589 ChEBI C10H20N2O4 LRKCBIUDWAXNEG-CSMHCCOUSA-N CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O 694 0.827 944 973 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.26
3-(4-HYDROXYBENZYL)-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE MSI2A InSource 3.189 291.145 [M+H]+ 40 1.401 779856 0.636 3-[(4-Hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 3-(4-hydroxybenzyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-quinone 371682 PubChem C14H16N2O3 LSGOTAXPWMCUCK-UHFFFAOYSA-N C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O 593 0.655 777 815 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.9
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE MSI2A InSource 11.107 372.3109 [M+H]+ 40 2.619 933658 0.941 farnesyl acetone (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one CHEBI:67252 ChEBI C18H30O LTUMRKDLVGQMJU-IUBLYSDUSA-N CC(=O)CCC=C(/C)CCC=C(/C)CCC=C(C)C 855 0.788 875 987 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 10.2
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,3S)-3-HYDROXYOCT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID ETHYL ESTER MSI2A InSource 8.457 403.2971 [M+H-C2H10O3]+ 40 3.328 466290 0.906 Prostaglandin E1 ethyl ester 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-keto-cyclopentyl]enanthic acid ethyl ester 9800148 PubChem C22H38O5 LVDCZROIKIHUKJ-QZCLESEGSA-N CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCC)O)O 817 0.754 853 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.61
ETHYL (9Z)-OCTADEC-9-ENOATE MSI2A Regular 11.68 311.294 [M+H]+ 20 3.375 10315003 0.976 ethyl oleate ethyl (9Z)-octadec-9-enoate CHEBI:84940 ChEBI C20H38O2 LVGKNOAMLMIIKO-QXMHVHEDSA-N CCCCCCCCC=C/CCCCCCCC(=O)OCC 984 0.937 986 987 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 11.54
ACETIC ACID (5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-TETRAHYDROPYRAN]-16-YL) ESTER MSI2A InSource 10.154 412.3223 [M+H-C8H16O2]+ 40 3.053 1191179 0.997 Neotigogenin acetate acetic acid (5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-16-yl) ester 313012 PubChem C29H46O4 LVRAKYNQYKVPIK-UHFFFAOYSA-N CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1 667 0.717 748 976 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.82
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-HYDROXY-6-[[6-HYDROXY-7,9,13-TRIMETHYL-6-[3-METHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUTYL]-5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOS-18-EN-16-YL]OXY]-2-METHYLOL-5-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 6.131 563.2937 [M+H]+ 40 3.828 524912 0.453 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-en-16-yl]oxy]-2-methylol-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 75528903 PubChem C51H84O22 LVTJOONKWUXEFR-NZIBUMTKSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(C(O8)(CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)CO)O)O)O 489 0.676 681 833 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 6.22
2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE MSI2A Regular 4.903 316.1116 [M+H]+ 40 3.168 31133935 0.974 4-Hydroxy Omeprazole Sulfide 2-[[(6-methoxy-1H-benzimidazol-2-yl)thio]methyl]-3,5-dimethyl-4-pyridone 54055259 PubChem C16H17N3O2S LVUFHVGKGMRSQW-UHFFFAOYSA-N CC1=CNC(=C(C1=O)C)CSC2=NC3=C(N2)C=C(C=C3)OC 979 0.908 982 983 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 5.64
L-TRYPTOPHYL-L-VALINE MSI2A Regular 3.769 304.1657 [M+H]+ 20 2.488 2732684 0.919 Trp-Val L-tryptophyl-L-valine CHEBI:74877 ChEBI C16H21N3O3 LWFWZRANSFAJDR-JSGCOSHPSA-N CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O 851 0.879 918 983 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.63
2-ADAMANTYL-(4-BROMOPHENYL)AMINE MSI2A Regular 9.104 135.1166 [M+H-C6H6BrN]+ 40 2.39 453918 0.906 Bromantane 2-adamantyl-(4-bromophenyl)amine 4660557 PubChem C16H20BrN LWJALJDRFBXHKX-UHFFFAOYSA-N C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br 945 0.863 959 980 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 8.9
N-(3-ACETYLPHENYL)-4-FLUORO-BENZAMIDE MSI2A Regular 5.714 216.082 [M+H-C2H2O]+ 40 2.07 708851 0.872 N-(3-Acetylphenyl)-4-fluorobenzamide N-(3-acetylphenyl)-4-fluoro-benzamide 310556 PubChem C15H12FNO2 LXJNMMGOVWWKIJ-UHFFFAOYSA-N CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=C(C=C2)F 839 0.709 890 960 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 5.23
6-HYDROXYLUTEOLIN 5,6,7,4'-TETRAMETHYL ETHER MSI2A Regular 5.827 359.1128 [M+H]+ 40 4.181 2552212 0.952 6-Hydroxyluteolin 5,6,7,4'-tetramethyl ether LMPK12111241 LipidMaps C19H18O7 LYLDPYNWDVVPIQ-UHFFFAOYSA-N C=1(C(=C(C2=C(C1)OC(=CC2=O)C3=CC=C(C(=C3)O)OC)OC)OC)OC 905 0.883 931 953 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 7-O-methylated flavonoids 6.69
L-TRYPTOPHYL-L-LEUCINE MSI2A Regular 4.328 318.1809 [M+H]+ 20 2.39 12970090 0.981 Trp-Leu L-tryptophyl-L-leucine CHEBI:74871 ChEBI C17H23N3O3 LYMVXFSTACVOLP-ZFWWWQNUSA-N CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O 840 0.825 882 885 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.95
5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADECAN-5-OL MSI2A InSource 7.412 465.2861 [M+H-2H2O]+ 40 3.755 2125550 0.973 14-(Hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-5-ol 5,9-dimethyl-14-methylol-tetracyclo[11.2.1.01,10.04,9]hexadecan-5-ol 57509512 PubChem C19H32O2 LZAZGDZVFQSCFO-UHFFFAOYSA-N CC12CCCC(C1CCC34C2CCC(C3)C(C4)CO)(C)O 731 0.732 806 909 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 7.76
(2S)-2-[[(2R)-2-AZANYL-3-METHYL-BUTANOYL]AMINO]-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A Regular 3.637 304.1651 [M+H]+ 20 1.471 6033807 0.933 (2S)-2-[[(2R)-2-Amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (2S)-2-[[(2R)-2-azanyl-3-methyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 92295542 PubChem C16H21N3O3 LZDNBBYBDGBADK-UONOGXRCSA-N CC(C)[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N 794 0.843 884 902 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.76
ACETIC ACID [5-(7-KETO-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-PENTYL] ESTER MSI2A Regular 9.808 349.274 [M+H]+ 40 2.863 520313 0.861 [5-(5,5,8a-Trimethyl-2-methylidene-7-oxo-1,3,4,4a,6,8-hexahydronaphthalen-1-yl)-3-methylpentyl] acetate acetic acid [5-(7-keto-5,5,8a-trimethyl-2-methylene-decalin-1-yl)-3-methyl-pentyl] ester 75368758 PubChem C22H36O3 LZGVQJDYLAUCGI-UHFFFAOYSA-N CC(CCC1C(=C)CCC2C1(CC(=O)CC2(C)C)C)CCOC(=O)C 533 0.664 696 732 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 10.09
L-SERYL-L-TRYPTOPHAN MSI2A Regular 2.076 292.1294 [M+H]+ 40 2.988 210768 0.842 Ser-Trp L-seryl-L-tryptophan CHEBI:141445 ChEBI C14H17N3O4 LZLREEUGSYITMX-JQWIXIFHSA-N C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2 574 0.725 795 906 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.34
CAR(10:0) MSI2A Regular 6.603 316.2484 [M+H]+ 40 0.776 2517483 0.973 O-decanoyl-L-carnitine (3R)-3-(decanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(10:0) HMDB0062631 HMDB C17H33NO4 LZOSYCMHQXPBFU-OAHLLOKOSA-N [H][C@@](CC([O-])=O)(C[N+](C)(C)C)OC(=O)CCCCCCCCC 556 0.689 916 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 7.03
1,4-DIHYDROXY-2,2-DIMETHYL-PIPERAZINE MSI2A InSource 1.996 314.0887 [M+H-2H2O]+ 40 3.006 192984 0.355 1,4-Dihydroxy-2,2-dimethylpiperazine 1,4-dihydroxy-2,2-dimethyl-piperazine 662275 PubChem C6H14N2O2 LZYNOFPEHTXCTK-UHFFFAOYSA-N CC1(CN(CCN1O)O)C 560 0.653 631 852 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Piperazines 2.43
3ALPHA-HYDROXY-7,12-DIOXO-5BETA-CHOLAN-24-OIC ACID MSI2A Regular 5.729 405.2625 [M+H]+ 20 2.657 3725665 0.903 3alpha-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid LMST04010192 LipidMaps C24H36O5 MAFJMPFLJJCSTB-FQBQTYDJSA-N C1C[C@H](C[C@]2(CC([C@@]3([C@](CC([C@]4([C@]3(CC[C@@]4([C@@](CCC(=O)O)(C)[H])[H])[H])C)=O)([C@@]12C)[H])[H])=O)[H])O 508 0.737 753 857 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 6.46
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [3,4-DIHYDROXY-5-METHYLOL-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROFURAN-2-YL]METHYL ESTER MSI2A Regular 2.188 177.0548 [M+H-C12H22O11]+ 40 2.855 593245 0.884 [3,4-Dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [3,4-dihydroxy-5-methylol-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl]methyl ester 71694420 PubChem C22H30O14 MAGIRPOVDNGESP-HWKANZROSA-N COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O 461 0.66 686 920 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 2.51
PELLITORINE MSI2A Regular 8.261 224.2009 [M+H]+ 40 2.605 6580184 0.968 pellitorine CHEBI:69686 ChEBI C14H25NO MAGQQZHFHJDIRE-BNFZFUHLSA-N CCCCCC=CC=CC(=O)NCC(C)C 938 0.883 947 972 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 7.97
L-SERYL-L-TYROSINE MSI2A Regular 1.638 251.1026 [M+H-H2O]+ 40 3.076 446080 0.711 Ser-Tyr L-seryl-L-tyrosine CHEBI:73652 ChEBI C12H16N2O5 MALNXHYEPCSPPU-UWVGGRQHSA-N N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O 603 0.702 762 886 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.7
2-HYDROXY-2-METHYL-BUTYRIC ACID MSI2A Regular 1.694 101.0593 [M+H-H2O]+ 20 1.37 973456 0.902 2-Hydroxy-2-methylbutyric acid 2-hydroxy-2-methylbutanoic acid 2-hydroxy-2-methyl-butyric acid HMDB0001987 HMDB C5H10O3 MBIQENSCDNJOIY-UHFFFAOYSA-N CCC(C)(O)C(O)=O 466 0.809 804 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 1.21
(6BR,10R,12AR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-10,11-BIS(OXIDANYL)-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2A InSource 9.622 474.3584 [M+H]+ 40 3.177 167849 0.812 2alpha,3beta-Dihydroxyolean-12-en-28-oic acid (6bR,10R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 71684595 PubChem C30H48O4 MDZKJHQSJHYOHJ-VCVATUJPSA-N C[C@@]12CCC3[C@@](C1CC=C4C2(CCC5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CC([C@@H](C3(C)C)O)O)C 647 0.714 754 895 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.15
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID MSI2A Regular 6.002 251.1998 [M+H-3H2O]+ 20 2.809 2574799 0.95 Aleuritic acid (9R,10S)-9,10,16-trihydroxypalmitic acid 222178 PubChem C16H32O5 MEHUJCGAYMDLEL-CABCVRRESA-N C(CCC[C@H]([C@H](CCCCCCO)O)O)CCCC(=O)O 880 0.859 909 935 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 5.38
2-(4-{2-HYDROXY-3-[(PROPAN-2-YL)AMINO]PROPOXY}PHENYL)ACETAMIDE MSI2A Regular 3.638 267.1702 [M+H]+ 40 2.888 285144038 0.968 Atenolol 2-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide HMDB0001924 HMDB C14H22N2O3 METKIMKYRPQLGS-UHFFFAOYSA-N CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 968 0.92 971 979 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 3.96
2,6-DIMETHYL-4-(METHYLTHIO)PHENOL MSI2A InSource 5.766 224.1286 [M+H-CH4S]+ 40 2.49 430656 0.765 Phenol, 2,6-dimethyl-4-(methylthio)- 2,6-dimethyl-4-(methylthio)phenol 291784 PubChem C9H12OS MGOOYXDTXUPBTC-UHFFFAOYSA-N CC1=CC(=CC(=C1O)C)SC 668 0.729 778 907 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Cresols Ortho cresols 5.3
(2S)-2-AMINO-2-(3-CHLOROPHENYL)ACETIC ACID MSI2A InSource 2.92 352.0409 [M+H-NH3]+ 40 2.618 1753697 0.809 L-3-Chlorophenylglycine (2S)-2-amino-2-(3-chlorophenyl)acetic acid 1515291 PubChem C8H8ClNO2 MGOUENCSVMAGSE-ZETCQYMHSA-N C1=CC(=CC(=C1)Cl)[C@@H](C(=O)O)N 619 0.652 698 915 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.02
(4AS,6AS,6BR,10S,12AR,14BS)-10-[(2S,3R,4S,5R,6R)-3,5-DIHYDROXY-6-METHYLOL-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] ESTER MSI2A Regular 6.905 439.3562 [M+H-C18H32O16]+ 20 2.973 1785713 0.732 [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methylol-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester 110062417 PubChem C48H78O18 MHCDFIFLMYBWIV-ZTRMDWOJSA-N C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O 585 0.678 784 887 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 7.44
4-(4-AMINOPHENYL)MORPHOLIN-3-ONE MSI2A InSource 3.236 264.1343 [M+H]+ 40 2.757 1446363 0.856 4-(4-Aminophenyl)morpholin-3-one 4-(4-aminophenyl)morpholin-3-one 11194854 PubChem C10H12N2O2 MHCRLDZZHOVFEE-UHFFFAOYSA-N C1COCC(=O)N1C2=CC=C(C=C2)N 640 0.75 772 828 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Phenylmorpholines 2.79
15-(4-HYDROXY-1,5-DIMETHYL-HEX-5-ENYL)-7,7,12,16-TETRAMETHYL-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECAN-6-OL MSI2A InSource 11.525 322.2819 [M+H-H2O]+ 20 4.173 54348302 1 15-(5-Hydroxy-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol 15-(4-hydroxy-1,5-dimethyl-hex-5-enyl)-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol 14313590 PubChem C30H50O2 MHGLNDDJLDJDBG-UHFFFAOYSA-N CC(CCC(C(=C)C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C 669 0.656 735 864 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Cycloartanols and derivatives 11.55
1-BENZYLTRIAZOLE-4-CARBOXYLIC ACID MSI2A InSource 3.019 178.1226 [M+H-H2O]+ 40 1.22 1185665 0.88 1-Benzyl-1H-1,2,3-triazole-4-carboxylic acid 1-benzyltriazole-4-carboxylic acid 16227790 PubChem C10H9N3O2 MIGIDQCWBSDLTO-UHFFFAOYSA-N C1=CC=C(C=C1)CN2C=C(N=N2)C(=O)O 556 0.694 961 988 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 2.54
(6E)-7-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)HEPT-6-EN-1-ONE MSI2A Regular 8.366 316.1909 [M+H]+ 40 2.498 5680103 0.977 (E)-Piperolein A (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one HMDB0030185 HMDB C19H25NO3 MIWPBXQTBYPJEF-XBXARRHUSA-N O=C(CCCCC=CC1=CC2=C(OCO2)C=C1)N1CCCCC1 728 0.773 853 868 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 8.44
(3R)-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2A InSource 10.938 426.3581 [M+H]+ 40 0.88 3416891 0.968 Linoleyl carnitine (3R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate HMDB0006469 HMDB C25H45NO4 MJLXQSQYKZWZCB-DQFWFXSYSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 787 0.686 957 974 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 11.46
2-[1-HYDROXY-1-[1-HYDROXY-10,13-DIMETHYL-3-[3,4,5-TRIHYDROXY-6-[(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL]-4,5-DIMETHYL-2,3-DIHYDROPYRAN-6-ONE MSI2A InSource 7.175 459.3092 [M+H-C12H22O11]+ 20 3.661 3039157 0.911 2-[1-Hydroxy-1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one 2-[1-hydroxy-1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one 45359708 PubChem C40H62O15 MKCYAASFWFGIJK-UHFFFAOYSA-N CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)O)C 606 0.713 774 803 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Withanolides and derivatives 6.36
1,7-DIOXACYCLOHEPTADECAN-8-ONE MSI2A Regular 8.738 171.1379 [M+H-C5H10O]+ 20 2.69 3212121 0.944 1,7-Dioxacycloheptadecan-8-one 1,7-dioxacycloheptadecan-8-one 18826 PubChem C15H28O3 MKEIDVFLAWJKMY-UHFFFAOYSA-N C1CCCCC(=O)OCCCCCOCCCC1 970 0.908 975 986 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 8.39
L-HISTIDYL-L-LEUCINE MSI2A Regular 2.135 269.1605 [M+H]+ 20 1.43 9999586 0.973 His-Leu L-histidyl-L-leucine CHEBI:5729 ChEBI C12H20N4O3 MMFKFJORZBJVNF-UWVGGRQHSA-N CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O 935 0.914 974 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.02
TIMOSAPONIN A-III MSI2A InSource 8.779 490.3534 [M+H-C12H22O11]+ 40 3.681 6444207 0.983 Timosaponin A-III CHEBI:67888 ChEBI C39H64O13 MMTWXUQMLQGAPC-YXOKLLKRSA-N [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 825 0.814 862 950 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 7.79
5-(4-FLUOROPHENYL)-1-[2-[(2R,4R)-4-HYDROXY-6-OXOOXAN-2-YL]ETHYL]-N-(2-HYDROXYPHENYL)-4-PHENYL-2-PROPAN-2-YLPYRROLE-3-CARBOXAMIDE MSI2A InSource 7.29 615.2975 [M+H]+ 20 0.98 9084221 0.987 2-Hydroxy Atorvastatin Lactone 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(2-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide 10650434 PubChem C33H33FN2O5 MNECBMZJZFGTIK-JWQCQUIFSA-N CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O 474 0.94 883 990 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 8.08
2-(PYRIDIN-2-YLFORMAMIDO)ACETIC ACID MSI2A Regular 1.561 181.0603 [M+H]+ 20 1.708 2050330 0.447 Picolinoylglycine 2-(pyridin-2-ylformamido)acetic acid HMDB0059766 HMDB C8H8N2O3 MNYZGNSHBPLAFN-UHFFFAOYSA-N OC(=O)CNC(=O)C1=NC=CC=C1 771 0.82 879 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 1.31
N-(2-PHENYLETHYL)ACETAMIDE MSI2A Regular 3.723 122.0963 [M+H-C2H2O]+ 20 0.198 16692381 0.979 N-acetylphenylethylamine N-(2-phenylethyl)acetamide CHEBI:18177 ChEBI C10H13NO MODKMHXGCGKTLE-UHFFFAOYSA-N CC(=O)NCCc1ccccc1 638 1 977 996 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-acetyl-2-arylethylamines 4.5
21-HYDROXYPREGNENOLONE MSI2A InSource 6.4 428.2801 [M+H-2H2O]+ 40 4.095 2389737 0.955 21-Hydroxypregnenolone 2-hydroxy-1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-yl]ethan-1-one 21-hydroxypregnenolone HMDB0004026 HMDB C21H32O3 MOIQRAOBRXUWGN-WPWXJNKXSA-N [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 936 0.908 943 971 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 7.23
1-(7-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE MSI2A Regular 4.748 190.0863 [M+H-CH4O2]+ 40 2.575 3497419 0.994 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)-1-propanone 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one 132988634 PubChem C12H15NO4 MPMHRFOOZMFFBD-UHFFFAOYSA-N CC(C(=O)C1=CC2=C(C(=C1)OC)OCO2)NC 680 0.716 798 812 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 4.3
(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOIC ACID [(2R)-3-[GLYCERYLOXY(HYDROXY)PHOSPHORYL]OXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]OXY-PROPYL] ESTER MSI2A InSource 11.083 373.3143 [M+Na]+ 40 3.238 1010883 0.744 18:3 PG (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid [(2R)-3-[glyceryloxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-propyl] ester 46891835 PubChem C42H71O10P MPTSWFXLMIATGU-WNPBPRNYSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=CC/C=CC/C=CCC 707 0.743 770 916 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Phosphatidylglycerols 10.84
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] ESTER MSI2A Regular 13.657 617.5137 [M+H]+ 40 2.968 991545 0.982 1,2-Dilinoleoylglycerol (9Z,12Z)-octadeca-9,12-dienoic acid [3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] ester 6438297 PubChem C39H68O5 MQGBAQLIFKSMEM-MAZCIEHSSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=CC/C=CCCCCC 825 0.683 882 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.92
DIOCTYL PHTHALATE MSI2A Regular 12.477 391.2845 [M+H]+ 20 1.235 1400625 0.677 Di-n-octyl phthalate Dioctyl phthalate CHEBI:34679 ChEBI C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC 758 0.826 957 996 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 12.96
(1R,3AR,5AR,5BR,7AR,9R,11AR,11BR,13AR,13BR)-1-ISOPROPENYL-3A,5A,5B,8,8,11A-HEXAMETHYL-1,2,3,4,5,6,7,7A,9,10,11,11B,12,13,13A,13B-HEXADECAHYDROCYCLOPENTA[A]CHRYSEN-9-OL MSI2A InSource 10.758 352.2847 [M+H-H2O]+ 20 3.841 427075 0.721 Epilupeol (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 5270628 PubChem C30H50O MQYXUWHLBZFQQO-ISZJTHHZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C 640 0.664 729 880 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.26
N-(3-ETHOXYPROPYL)-2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRAMIDE MSI2A InSource 2.415 152.0706 [M+H-2H2O]+ 40 2.998 1055121 0.983 DL-Pantothenyl ethyl ether N-(3-ethoxypropyl)-2,4-dihydroxy-3,3-dimethyl-butyramide 3856251 PubChem C11H23NO4 MRAMPOPITCOOIN-UHFFFAOYSA-N CCOCCCNC(=O)C(C(C)(C)CO)O 767 0.743 849 944 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 3.25
2-(3,4-DIMETHOXYPHENYL)-5,6,7,8-TETRAMETHOXY-4H-CHROMEN-4-ONE MSI2A Regular 6.9 403.139 [M+H]+ 40 4.315 3529443 0.945 Nobiletin 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one HMDB0029540 HMDB C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC 842 0.765 847 901 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 8-O-methylated flavonoids 7.18
2-HYDROXY-4-METHOXYBENZOIC ACID MSI2A InSource 2.065 280.0275 [M+H]+ 40 2.504 208305 0.857 2-hydroxy-4-methoxybenzoic acid 2-hydroxy-4-methoxybenzoic acid HMDB0131176 HMDB C8H8O4 MRIXVKKOHPQOFK-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C(O)=O 532 0.668 730 881 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives P-methoxybenzoic acids and derivatives 1.99
(4S,4AR,7AS,9AR)-4,6,6-TRIMETHYL-3-OXO-1,3,4,5,6,7,7A,9A-OCTAHYDROPENTALENO[1,6A-C]PYRAN-9-CARBOXYLIC ACID MSI2A Regular 4.982 247.134 [M+H-H2O]+ 20 3.302 790773 0.553 pentalenolactone D (4S,4aR,7aS,9aR)-4,6,6-trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylic acid CHEBI:70805 ChEBI C15H20O4 MRLXXQBBRNRWDA-LIEMUPCESA-N [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)OC[C@@]1([H])C(=C2)C(O)=O 467 0.688 614 733 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 5.64
2-[3-(LAUROYLAMINO)PROPYL-DIMETHYL-AMMONIO]ACETATE MSI2A InSource 8.093 343.2956 [M+H]+ 20 0 58689944 0.971 Cocamidopropyl betaine 2-[3-(lauroylamino)propyl-dimethyl-ammonio]acetate 20280 PubChem C19H38N2O3 MRUAUOIMASANKQ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] 360 0.684 995 995 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 7.66
(2S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLBUTANOIC ACID MSI2A Regular 1.052 246.1447 [M+H]+ 20 2.61 2055439 0.646 Glutaminylvaline (2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylbutanoic acid HMDB0028810 HMDB C10H19N3O4 MRVYVEQPNDSWLH-XPUUQOCRSA-N CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O 881 0.801 864 956 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.18
2-(7-KETO-6-METHYL-OCTYL)-2H-FURAN-5-ONE MSI2A Regular 5.829 225.1483 [M+H]+ 20 3.349 892792 0.861 5-(6-Methyl-7-oxooctyl)furan-2(5H)-one 2-(7-keto-6-methyl-octyl)-2H-furan-5-one 11075054 PubChem C13H20O3 MSOHKYKACHEERC-UHFFFAOYSA-N CC(CCCCCC1C=CC(=O)O1)C(=O)C 511 0.725 665 769 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 6.02
(3R,4R,5S,6R)-3-AMINO-6-(HYDROXYMETHYL)OXANE-2,4,5-TRIOL MSI2A Regular 0.703 144.0651 [M+H-2H2O]+ 20 2.539 1037223 0.656 Glucosamine (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol HMDB0001514 HMDB C6H13NO5 MSWZFWKMSRAUBD-IVMDWMLBSA-N N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O 461 0.761 523 754 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 0.87
SERINE MSI2A Regular 0.546 106.0494 [M+H]+ 20 1.01 301171 0.882 L-Serine (2S)-2-amino-3-hydroxypropanoic acid Serine HMDB0000187 HMDB C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N N[C@@H](CO)C(O)=O 454 0.75 831 992 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Serine and derivatives 0.76
2-[(1-BENZYL-1H-INDAZOL-3-YL)METHOXY]-2-METHYLPROPANOIC ACID MSI2A InSource 6.572 178.1226 [M+Na]+ 40 1.087 1077602 0.881 Bindarit 2-[(1-benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid DB12739 DrugBank C19H20N2O3 MTHORRSSURHQPZ-UHFFFAOYSA-N CC(C)(OCC1=NN(CC2=CC=CC=C2)C2=CC=CC=C12)C(O)=O 538 0.684 984 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrazoles Indazoles Indazoles 6.77
3-HYDROXYDODECANOIC ACID MSI2A Regular 6.154 181.1583 [M+H-2H2O]+ 20 3.339 636772 0.645 3-Hydroxydodecanoic acid 3-hydroxydodecanoic acid 3-hydroxydodecanoic acid HMDB0000387 HMDB C12H24O3 MUCMKTPAZLSKTL-UHFFFAOYSA-N CCCCCCCCCC(O)CC(O)=O 692 0.784 754 937 NIST17 MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 5.56
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-(4-HYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 3.026 295.1656 [M+H]+ 20 0.885 3887084 0.94 (2S)-2-[[(2R,3S)-2-Amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (2S)-2-[[(2R,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid 92148468 PubChem C15H22N2O4 MUFXDFWAJSPHIQ-TVYUQYBPSA-N CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N 799 0.926 963 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.53
PYRIDINE-3,4-DICARBOXYLIC ACID MSI2A InSource 1.293 124.0756 [M+H]+ 40 2.064 2425578 0.88 cinchomeronic acid pyridine-3,4-dicarboxylic acid CHEBI:46860 ChEBI C7H5NO4 MUYSADWCWFFZKR-UHFFFAOYSA-N OC(=O)c1ccncc1C(O)=O 831 0.78 924 939 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 0.87
(2S)-6-AMINO-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(1H-IMIDAZOL-4-YL)PROPANAMIDO]HEXANOIC ACID MSI2A Regular 0.802 195.0875 [M+H-C6H14N2O2]+ 40 2.475 1123031 0.736 Prezatide (2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]hexanoic acid DB11296 DrugBank C14H24N6O4 MVORZMQFXBLMHM-QWRGUYRKSA-N NCCCC[C@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)CN)C(O)=O 901 0.854 942 989 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.68
1-METHYLXANTHINE MSI2A Regular 0.896 167.0564 [M+H]+ 40 0.899 13652505 0.964 1-Methylxanthine 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 1-Methylxanthine HMDB0010738 HMDB C6H6N4O2 MVOYJPOZRLFTCP-UHFFFAOYSA-N CN1C(=O)NC2=C(NC=N2)C1=O 922 0.812 988 989 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.47
2-[1-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]INDOL-3-YL]ACETIC ACID MSI2A Regular 2.041 176.0702 [M+H-C6H10O5]+ 20 0.337 817042 0.928 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetic acid 2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]indol-3-yl]acetic acid 16108205 PubChem C16H19NO7 MVSQEPAOMLRIRW-YMILTQATSA-N C1=CC=C2C(=C1)C(=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC(=O)O 597 0.769 981 999 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues 1-pyranosylindoles 1-pyranosylindoles 2.94
[5-(4-METHYLPIPERAZINO)-2-NITRO-PHENYL]AMINE MSI2A InSource 3.479 253.1183 [M+H]+ 40 3.612 5782543 0.876 5-(4-Methylpiperazin-1-yl)-2-nitroaniline [5-(4-methylpiperazino)-2-nitro-phenyl]amine 2760034 PubChem C11H16N4O2 MWLBMGPQZJDFKZ-UHFFFAOYSA-N CN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])N 702 0.688 757 909 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 3.63
2-(4-BUTOXYPHENYL)-N-HYDROXYACETAMIDE MSI2A InSource 4.498 194.1177 [M+H]+ 40 2.406 179078 0.938 Bufexamac 2-(4-butoxyphenyl)-N-hydroxyacetamide DB13346 DrugBank C12H17NO3 MXJWRABVEGLYDG-UHFFFAOYSA-N CCCCOC1=CC=C(CC(=O)NO)C=C1 757 0.681 852 908 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 4.26
(1R,4AR,7S)-1,4A,7-TRIMETHYL-7-VINYL-3,4,4B,5,6,8,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID MSI2A Regular 8.636 303.232 [M+H]+ 40 3.209 27149006 0.977 pimara-7,15-dien-18-oic acid (1R,4aR,7S)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 10357584 PubChem C20H30O2 MXYATHGRPJZBNA-SSYYCLFMSA-N C[C@@]1(CCC2C(=CCC3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C 941 0.875 956 976 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.69
2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-4-METHYL-VALERIC ACID MSI2A Regular 1.191 261.1442 [M+H]+ 20 1.837 13967131 0.972 h-gamma-Glu-leu-oh 2-[(4-amino-4-carboxy-butanoyl)amino]-4-methyl-valeric acid 4524287 PubChem C11H20N2O5 MYFMARDICOWMQP-UHFFFAOYSA-N CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N 973 0.937 983 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1.48
3-(PYRROLIDIN-2-YL)PYRIDINE MSI2A InSource 3.66 305.1861 [M+H]+ 40 3.395 739560 0.869 Nornicotine 3-(pyrrolidin-2-yl)pyridine HMDB0001126 HMDB C9H12N2 MYKUKUCHPMASKF-UHFFFAOYSA-N C1CNC(C1)C1=CC=CN=C1 662 0.688 719 863 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 4.21
DECAHYDRO-2-NAPHTHALENECARBOXYLIC ACID MSI2A Regular 4.079 147.1168 [M+H-2H2O]+ 40 2.458 114940 0.895 Decahydro-2-naphthoic acid Decahydro-2-naphthalenecarboxylic acid CHEBI:34667 ChEBI C11H18O2 MYVFQFVSXKPBEM-UHFFFAOYSA-N OC(=O)C1CCC2CCCCC2C1 593 0.689 802 889 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 5.07
3-[(E)-PROP-1-ENYL]GLUTARIC ACID MSI2A Regular 1.391 155.0701 [M+H-H2O]+ 20 2.321 4589554 0.767 3-[(E)-Prop-1-enyl]pentanedioic acid 3-[(E)-prop-1-enyl]glutaric acid 71480945 PubChem C8H12O4 MZNNPGRTALKBID-NSCUHMNNSA-N C/C=C/C(CC(=O)O)CC(=O)O 670 0.668 773 935 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.29
(9Z,12Z)-15-HYDROXYOCTADECA-9,12-DIENOIC ACID MSI2A Regular 9.376 279.231 [M+H-H2O]+ 20 2.974 1778617 0.97 Avenoleic acid (9Z,12Z)-15-hydroxyoctadeca-9,12-dienoic acid HMDB0029978 HMDB C18H32O3 MZQXAWAWDWCIKG-OHPMOLHNSA-N CCCC(O)CC=C/CC=C/CCCCCCCC(O)=O 934 0.91 953 959 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 8.73
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE MSI2A InSource 7.267 348.3264 [M+H]+ 40 1.896 1143850 0.978 (+)-(S)-ar-turmerone (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one CHEBI:70159 ChEBI C15H20O NAAJVHHFAXWBOK-ZDUSSCGKSA-N C[C@@H](CC(=O)C=C(C)C)c1ccc(C)cc1 929 0.842 947 973 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.91
PHE GLY GLY MSI2A Regular 2.104 280.129 [M+H]+ 40 2.557 1454809 0.566 Phe Gly Gly METLIN:19109 METLIN C13H17N3O4 NAXPHWZXEXNDIW-UHFFFAOYSA-N C(N)(C(=O)NCC(=O)NCC(=O)O)C[C]1[CH][CH][CH][CH][CH]1 781 0.698 861 974 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 1.89
DIHYDROTHYMINE MSI2A Regular 0.575 129.0654 [M+H]+ 20 2.292 1512269 0.841 Dihydrothymine 5-methyl-1,3-diazinane-2,4-dione Dihydrothymine HMDB0000079 HMDB C5H8N2O2 NBAKTGXDIBVZOO-UHFFFAOYSA-N CC1CNC(=O)NC1=O 780 0.861 914 984 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydropyrimidines 1.2
(1S,8S,13R)-2-OXA-9-AZATETRACYCLO[6.5.1.01,5.09,13]TETRADECA-4,6-DIEN-3-ONE MSI2A Regular 5.323 186.0913 [M+H-H2O]+ 40 3.171 7665177 0.822 Norsecurinine (1S,8S,13R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one 11106439 PubChem C12H13NO2 NBGOALXYAZVRPS-FOGDFJRCSA-N C1C[C@@H]2[C@]34C[C@H](N2C1)C=CC3=CC(=O)O4 750 0.718 798 854 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolizidines Pyrrolizidines 4.53
2,8-DIAZASPIRO[5.5]UNDECANE-1,7-QUINONE MSI2A Regular 3.209 165.1022 [M+H-H2O]+ 40 3.18 149564 0.712 2,8-Diazaspiro[5.5]undecane-1,7-dione 2,8-diazaspiro[5.5]undecane-1,7-quinone 373773 PubChem C9H14N2O2 NBYYWDISYKXXLL-UHFFFAOYSA-N C1CC2(CCCNC2=O)C(=O)NC1 253 0.671 558 633 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives Azaspirodecane derivatives 2.79
1-(4-PIPERIDYL)ETHANOL MSI2A InSource 1.733 130.0861 [M+H]+ 40 2.539 54967 0.857 1-(4-Piperidyl)ethanol 1-(4-piperidyl)ethanol 338321 PubChem C7H15NO NDJKRLGXVKYIGQ-UHFFFAOYSA-N CC(C1CCNCC1)O 677 0.662 916 993 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 2.28
ISOPROPALIN MSI2A InSource 5.356 229.1083 [M+H]+ 40 3.238 10037454 0.965 Isopropalin CHEBI:82189 ChEBI C15H23N3O4 NEKOXWSIMFDGMA-UHFFFAOYSA-N CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O 724 0.773 780 835 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Aniline and substituted anilines Dinitroanilines 6.12
(2S)-2-ACETAMIDO-3-METHYL-BUTYRIC ACID [(5AS,9S,9AS)-3-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-1H-BENZ[E]ISOBENZOFURAN-9-YL] ESTER MSI2A InSource 7.685 379.2958 [M+H]+ 40 2.771 7204290 0.98 Purpuride (2S)-2-acetamido-3-methyl-butyric acid [(5aS,9S,9aS)-3-keto-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benz[e]isobenzofuran-9-yl] ester 101316833 PubChem C22H33NO5 NEMKJBVVPNFVCU-VDNWNZSNSA-N CC(C)[C@@H](C(=O)O[C@H]1CCC([C@H]2[C@]1(C3=C(CC2)C(=O)OC3)C)(C)C)NC(=O)C 780 0.733 867 903 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 8.09
6-METHYLOLPYRIDIN-3-OL MSI2A InSource 1.14 152.0705 [M+H]+ 40 2.538 787791 0.995 6-(Hydroxymethyl)pyridin-3-ol 6-methylolpyridin-3-ol 419490 PubChem C6H7NO2 NESFDGDRYVANBC-UHFFFAOYSA-N C1=CC(=NC=C1O)CO 598 0.757 691 895 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydroxypyridines Hydroxypyridines 1.37
L-SERYL-L-LEUCINE MSI2A InSource 2.019 347.229 [M+2H]2+ 40 1.381 508423 0.97 Ser-Leu L-seryl-L-leucine CHEBI:74815 ChEBI C9H18N2O4 NFDYGNFETJVMSE-BQBZGAKWSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(O)=O 650 0.66 929 968 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.32
L-LEUCYL-L-GLUTAMIC ACID MSI2A Regular 0.808 261.1444 [M+H]+ 20 0.883 8161463 0.966 Leu-Glu L-leucyl-L-glutamic acid CHEBI:74531 ChEBI C11H20N2O5 NFNVDJGXRFEYTK-YUMQZZPRSA-N CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O 843 0.882 970 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.29
VAL PRO LEU MSI2A Regular 3.596 328.2231 [M+H]+ 20 2.52 3488645 0.547 Val Pro Leu METLIN:16547 METLIN C16H29N3O4 NHXZRXLFOBFMDM-UHFFFAOYSA-N C(N)(C(=O)N1C(CCC1)C(=O)NC(C(=O)O)CC(C)C)C(C)C 450 0.691 728 966 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 4.17
3-OXOANDROST-4-EN-17ALPHA-YL BETA-D-GLUCOPYRANOSIDURONIC ACID MSI2A InSource 5.389 331.2647 [M+Na]+ 40 3.564 319382 0.525 epitestosterone 17-O-(beta-D-glucuronide) 3-oxoandrost-4-en-17alpha-yl beta-D-glucopyranosiduronic acid CHEBI:137491 ChEBI C25H36O8 NIKZPECGCSUSBV-RWUBDERLSA-N [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H] 725 0.72 780 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 5.24
3-PHENYL-3-(2-PYRIDYL)PROPIONALDEHYDE MSI2A InSource 5.374 256.1694 [M+H]+ 40 1.019 1556877 0.971 beta-(2-Pyridyl)benzenepropanal 3-phenyl-3-(2-pyridyl)propionaldehyde 10443138 PubChem C14H13NO NIUINLYXRYRLBJ-UHFFFAOYSA-N C1=CC=C(C=C1)C(CC=O)C2=CC=CC=N2 511 0.739 898 949 MONA Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 6.02
GIBBERELLIN A14 MSI2A Regular 4.406 285.184 [M+H-2H2O-CO]+ 20 3.648 1119561 0.89 Gibberellin A14 LMPR0104170015 LipidMaps C20H28O5 NJEWNTGSXKRWKA-MJPABCAUSA-N [C@]123[C@]([C@@]4(CC[C@@H]([C@]([C@]4([C@@H]1C(O)=O)[H])(C(O)=O)C)O)C)(CC[C@H](C2)C(C3)=C)[H] 514 0.662 623 827 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids C20-gibberellin 6-carboxylic acids 5.14
ACETIC ACID [(2S,4S)-2,4-DIHYDROXYHEPTADEC-16-ENYL] ESTER MSI2A Regular 10.382 311.258 [M+H-H2O]+ 20 2.754 30270808 0.98 (2S,4S)-1-Acetoxy-16-heptadecene-2,4-diol acetic acid [(2S,4S)-2,4-dihydroxyheptadec-16-enyl] ester 25107527 PubChem C19H36O4 NLBYRERHXBTBBR-OALUTQOASA-N CC(=O)OC[C@H](C[C@H](CCCCCCCCCCCC=C)O)O 982 0.887 985 991 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 10.02
1-(4-AZANYLPIPERIDIN-1-YL)ETHANONE MSI2A InSource 0.849 161.1 [M+H]+ 20 2.222 7985891 0.517 1-Acetyl-4-aminopiperidine 1-(4-azanylpiperidin-1-yl)ethanone 4962477 PubChem C7H14N2O NLHBHVGPMMXWIM-UHFFFAOYSA-N CC(=O)N1CCC(CC1)N 317 0.677 490 994 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines N-acylpiperidines N-acylpiperidines 1.64
5-(HYDROXYMETHYL)FURAN-2-CARBALDEHYDE MSI2A Regular 1.898 127.0386 [M+H]+ 20 1.089 1564741 0.878 5-Hydroxymethyl-2-furancarboxaldehyde 5-(hydroxymethyl)furan-2-carbaldehyde HMDB0034355 HMDB C6H6O3 NOEGNKMFWQHSLB-UHFFFAOYSA-N OCC1=CC=C(O1)C=O 721 0.894 927 960 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl-aldehydes 1.62
APHIDICOLIN MSI2A InSource 7.414 502.2986 [M+H-2H2O]+ 40 3.734 679512 0.551 aphidicolin (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol Aphidicolin CHEBI:2766 ChEBI C20H34O4 NOFOAYPPHIUXJR-APNQCZIXSA-N [C@]12([C@]([C@@]([C@@H](CC1)O)(CO)C)(CC[C@@]3([C@@]24CC[C@]([C@H](C3)C4)(O)CO)[H])[H])C 783 0.722 797 941 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aphidicolane and stemodane diterpenoids 6.52
PROPAN-2-YL (Z)-7-[(1R,2R,3R)-3-OXIDANYL-5-OXIDANYLIDENE-2-[(E,3S)-3-OXIDANYLOCT-1-ENYL]CYCLOPENTYL]HEPT-5-ENOATE MSI2A InSource 8.073 403.2956 [M+H-C3H10O2]+ 40 3.615 2843069 0.97 Prostaglandin E2 isopropyl ester propan-2-yl (Z)-7-[(1R,2R,3R)-3-oxidanyl-5-oxidanylidene-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoate 71684700 PubChem C23H38O5 NOHLKSJQMSPOTB-FZNVCOGTSA-N CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=CCCCC(=O)OC(C)C)O)O 891 0.849 911 948 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.49
8-ACETYL-6,7-DIMETHOXY-COUMARIN MSI2A InSource 4.648 464.1916 [M+H-H2O]+ 40 3.047 17226347 0.991 8-Acetyl-6,7-dimethoxycoumarin 8-acetyl-6,7-dimethoxy-coumarin 17750978 PubChem C13H12O5 NOPAMSBRHITOGE-UHFFFAOYSA-N CC(=O)C1=C2C(=CC(=C1OC)OC)C=CC(=O)O2 627 0.69 756 861 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives NA Coumarins and derivatives 4.42
NANDROLONE MSI2A InSource 7.935 379.2956 [M+H-H2O]+ 40 3.554 50351153 0.974 Nandrolone (1S,2R,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one Nandrolone HMDB0002725 HMDB C18H26O2 NPAGDVCDWIYMMC-IZPLOLCNSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] 875 0.854 899 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 7.2
L-LYSYL-L-ARGININE MSI2A InSource 0.891 358.253 [M+H]+ 40 2.165 3135094 0.985 Lys-Arg L-lysyl-L-arginine CHEBI:74553 ChEBI C12H26N6O3 NPBGTPKLVJEOBE-IUCAKERBSA-N NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 636 0.65 814 890 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.17
(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE MSI2A Regular 4.806 314.1382 [M+H]+ 20 1.15 1062216 1 Moupinamide (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide HMDB0029365 HMDB C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N COC1=CC(C=CC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O 688 0.898 954 982 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 5.41
3-HYDROXYMETHYLGLUTARIC ACID MSI2A Regular 0.489 127.0385 [M+H-2H2O]+ 20 2.022 777949 0.632 3-Hydroxymethylglutaric acid 3-hydroxy-3-methylpentanedioic acid 3-Hydroxymethylglutaric acid HMDB0000355 HMDB C6H10O5 NPOAOTPXWNWTSH-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(O)=O 534 0.8 612 985 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.62
ALPHA-PINENE-OXIDE MSI2A InSource 5.07 374.2539 [2M+H]+ 40 2.762 256938 0.892 Alpha-Pinene-oxide 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0²,�]octane HMDB0003667 HMDB C10H16O NQFUSWIGRKFAHK-UHFFFAOYSA-N CC12OC1CC1CC2C1(C)C 625 0.653 697 948 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 5.86
N-BENZYL-N-METHYL-ACETAMIDE MSI2A InSource 3.823 178.1227 [M+H]+ 40 1.266 598728 0.927 N-Benzyl-N-methylacetamide N-benzyl-N-methyl-acetamide 4578210 PubChem C10H13NO NQXVNLHPEJBZAT-UHFFFAOYSA-N CC(=O)N(C)CC1=CC=CC=C1 419 0.686 947 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 4.6
2-(2-PYRIMIDYL)ACETIC ACID MSI2A Regular 0.766 139.0496 [M+H]+ 20 0.424 1098447 0.786 2-Pyrimidineacetic acid 2-(2-pyrimidyl)acetic acid 12367098 PubChem C6H6N2O2 NRRCYZPJUABYHL-UHFFFAOYSA-N C1=CN=C(N=C1)CC(=O)O 574 0.842 976 990 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidines and pyrimidine derivatives 1.02
(1R)-1-[(2S,4AR,4BS,6S,8R,8AS)-6-HYDROXY-2,4B,8-TRIMETHYL-8-METHYLOL-4,4A,5,6,7,8A,9,10-OCTAHYDRO-3H-PHENANTHREN-2-YL]ETHANE-1,2-DIOL MSI2A InSource 5.822 406.2953 [M+H-4H2O]+ 40 3.906 526412 1 Kirenol (1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-2,4b,8-trimethyl-8-methylol-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol 15736732 PubChem C20H34O4 NRYNTARIOIRWAB-JPDRSCFKSA-N C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)[C@H](CO)O 862 0.866 893 945 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 6.56
APIIN MSI2A Regular 4.407 271.0601 [M+H-C11H18O9]+ 80 3.553 373439 0.929 apiin 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromone Apiin 5280746 PubChem C26H28O14 NTDLXWMIWOECHG-YRCFQSNFSA-N C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O 408 0.699 679 858 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid-7-O-glycosides 3.5
L-LEUCYL-L-METHIONINE MSI2A InSource 3.493 263.1392 [M+H]+ 20 0.983 3873452 0.877 Leu-Met L-leucyl-L-methionine CHEBI:73584 ChEBI C11H22N2O3S NTISAKGPIGTIJJ-IUCAKERBSA-N CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=O 812 0.888 979 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.5
(2S)-5-GUANIDINO-2-(METHYLAMINO)VALERIC ACID MSI2A Regular 1.309 130.0857 [M+H-CH5N3]+ 20 1.722 1793075 0.612 Arginine, N2-methyl-, L- (2S)-5-guanidino-2-(methylamino)valeric acid 73046 PubChem C7H16N4O2 NTWVQPHTOUKMDI-YFKPBYRVSA-N CN[C@@H](CCCN=C(N)N)C(=O)O 581 0.699 824 895 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.09
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID MSI2A Regular 9.263 279.2316 [M+H-H2O]+ 20 3.512 460408 0.736 (9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acid (9E,11Z)-8-hydroxyoctadeca-9,11-dienoic acid 45359531 PubChem C18H32O3 NTYHQKJCCYNCMG-LMEHAKNHSA-N CCCCCC/C=CC=CC(CCCCCCC(=O)O)O 606 0.765 773 899 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 8.97
HISTAMINE MSI2A Regular 1.111 112.0865 [M+H]+ 20 0.764 147521492 0.963 Histamine 2-(1H-imidazol-4-yl)ethan-1-amine Histamine HMDB0000870 HMDB C5H9N3 NTYJJOPFIAHURM-UHFFFAOYSA-N NCCC1=CNC=N1 693 0.906 982 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 2-arylethylamines 1.35
1-(2-HYDROXYETHYL)-3-METHYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE MSI2A InSource 3.035 238.1549 [M+H-H2O]+ 40 3.315 964403 0.761 1-(2-Hydroxyethyl)-3-Methyl-6,7-Dihydro-5~{h}-Indazol-4-One 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5H-indazol-4-one 660882 PubChem C10H14N2O2 NUFKJJIXCWBCHD-UHFFFAOYSA-N CC1=NN(C2=C1C(=O)CCC2)CCO 628 0.776 764 799 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 2.96
(3R,4S,5R)-3,4-DIHYDROXY-5-[(1S,2R,3R)-1,2,3,4-TETRAHYDROXYBUTYL]TETRAHYDROFURAN-2-ONE MSI2A InSource 1.554 221.102 [M+H-CH6O4]+ 40 3.129 168071 0.96 D-Erythro-L-Talo-octono-1,4-lactone (3R,4S,5R)-3,4-dihydroxy-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetrahydrofuran-2-one 111248 PubChem C8H14O8 NUYDBDGECBIUPJ-FJPOHGBRSA-N C([C@H]([C@H]([C@@H]([C@@H]1[C@H]([C@H](C(=O)O1)O)O)O)O)O)O 394 0.681 497 903 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 1.11
5ALPHA-DIHYDROTESOSTERONE MSI2A Regular 7.629 215.1796 [M+H-C3H8O2]+ 40 3.207 514319 0.882 Dihydrotestosterone (1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-one 5alpha-dihydrotesosterone HMDB0002961 HMDB C19H30O2 NVKAWKQGWWIWPM-ABEVXSGRSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C 745 0.813 843 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.71
(2S)-2-HYDROXY-2-PHENYLPROPANOIC ACID MSI2A Regular 1.906 149.0598 [M+H-H2O]+ 40 1.752 2485717 0.952 S-Atrolactic Acid (2S)-2-hydroxy-2-phenylpropanoic acid DB07381 DrugBank C9H10O3 NWCHELUCVWSRRS-VIFPVBQESA-N C[C@@](O)(C(O)=O)C1=CC=CC=C1 902 0.854 934 943 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 2.45
2-[[2-(2-HYDROXY-3-KETO-2-PENT-2-ENYL-CYCLOPENTYL)ACETYL]AMINO]-3-METHYL-VALERIC ACID MSI2A Regular 3.82 340.212 [M+H]+ 40 3.2 811699 0.915 2-[[2-(2-Hydroxy-3-oxo-2-pent-2-enylcyclopentyl)acetyl]amino]-3-methylpentanoic acid 2-[[2-(2-hydroxy-3-keto-2-pent-2-enyl-cyclopentyl)acetyl]amino]-3-methyl-valeric acid 45359285 PubChem C18H29NO5 NWEIZGILJOXCCO-UHFFFAOYSA-N CCC=CCC1(C(CCC1=O)CC(=O)NC(C(C)CC)C(=O)O)O 674 0.716 781 874 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.19
(11-AMINO-7-METHOXY-12-METHYL-10,13-DIOXO-2,5-DIAZATETRACYCLO[7.4.0.02,7.04,6]TRIDECA-1(9),11-DIEN-8-YL)METHYL CARBAMATE MSI2A InSource 2.686 315.0645 [M+Na]+ 40 3.677 10840250 0.949 7-Amino-9.alpha.-methoxymitosane (11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl)methyl carbamate 351727 PubChem C15H18N4O5 NWIBSHFKIJFRCO-UHFFFAOYSA-N CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N 746 0.792 786 853 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolequinones Mitomycins 2.76
N-(4-PIPERIDYL)CYCLOPROPANECARBOXAMIDE MSI2A InSource 2.428 210.16 [M+Na]+ 40 2.154 623107 0.679 N-Piperidin-4-ylcyclopropanecarboxamide N-(4-piperidyl)cyclopropanecarboxamide 1445166 PubChem C9H16N2O NWIPHMJDAVGBOX-UHFFFAOYSA-N C1CC1C(=O)NC2CCNCC2 500 0.652 665 799 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.11
L-PHENYLALANYL-L-THREONINE MSI2A Regular 2.718 267.1342 [M+H]+ 20 0.449 5965605 0.846 Phe-Thr L-phenylalanyl-L-threonine CHEBI:73636 ChEBI C13H18N2O4 NYQBYASWHVRESG-MIMYLULJSA-N C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O 661 0.797 964 982 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.3
2-[(2E)-3-(3,4-DIMETHOXYPHENYL)PROP-2-ENAMIDO]BENZOIC ACID MSI2A InSource 5.042 541.3385 [M+Na]+ 40 3.017 12926796 0.998 Tranilast 2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoic acid DB07615 DrugBank C18H17NO5 NZHGWWWHIYHZNX-CSKARUKUSA-N COC1=CC=C(C=CC(=O)NC2=CC=CC=C2C(O)=O)C=C1OC 751 0.72 790 974 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid amides N-cinnamoylanthranilic acids 5.65
(2S,3S)-5-[2-(DIMETHYLAMINO)ETHYL]-3-HYDROXY-2-(4-METHOXYPHENYL)-2,3,4,5-TETRAHYDRO-1,5-BENZOTHIAZEPIN-4-ONE MSI2A Regular 7.176 373.158 [M+H]+ 40 1.277 293103331 0.969 Deacetyldiltiazem (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one HMDB0002873 HMDB C20H24N2O3S NZHUXMZTSSZXSB-MOPGFXCFSA-N COC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O 898 0.799 968 980 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines NA Benzothiazepines 6.54
(3R,4S,5S,6S)-6-CARBOXY-N-[2-(DIPHENYLMETHOXY)ETHYL]-3,4,5-TRIHYDROXY-N,N-DIMETHYLOXAN-2-AMINIUM MSI2A Regular 5.059 432.2008 [M+H]+ 20 0.704 126746278 0.983 Diphenhydramine N-glucuronide (3R,4S,5S,6S)-6-carboxy-N-[2-(diphenylmethoxy)ethyl]-3,4,5-trihydroxy-N,N-dimethyloxan-2-aminium HMDB0060897 HMDB C23H30NO7 OAIGZXXQYIJBLR-VAUIJEFBSA-O C[N+](C)(CCOC(C1=CC=CC=C1)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O 287 0.749 856 857 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N-glucuronides 5.09
CER(D18:1/18:1) MSI2A InSource 13.274 582.5558 [M+H]+ 20 1.97 8295649 0.868 Ceramide (d18:1/9Z-18:1) (9Z)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide Cer(d18:1/18:1) HMDB0004948 HMDB C36H69NO3 OBFSLMQLPNKVRW-RHPAUOISSA-N CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO)NC(=O)CCCCCCCC=C/CCCCCCCC 631 0.802 792 975 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.42
L-PROLYL-L-ISOLEUCINE MSI2A Regular 3.395 229.1545 [M+H]+ 20 0.629 12227041 0.946 Pro-Ile L-prolyl-L-isoleucine CHEBI:74790 ChEBI C11H20N2O3 OCYROESYHWUPBP-CIUDSAMLSA-N CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 578 0.886 971 990 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.7
(4-FLUOROTETRAHYDROPYRAN-4-YL)METHYLAMINE MSI2A InSource 2.68 152.0704 [M+H]+ 40 2.911 585959 0.948 (4-Fluorotetrahydro-2H-pyran-4-yl)methanamine (4-fluorotetrahydropyran-4-yl)methylamine 46856407 PubChem C6H12FNO OFAYDVVDQZEUIY-UHFFFAOYSA-N C1COCCC1(CN)F 786 0.781 852 949 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 2.15
5ALPHA-ANDROSTANE-3BETA,6ALPHA,17BETA-TRIOL MSI2A InSource 6.26 450.3217 [M+H-2H2O]+ 40 3.596 278710 0.765 5alpha-androstane-3beta,6alpha,17beta-triol 5alpha-androstane-3beta,6alpha,17beta-triol CHEBI:85809 ChEBI C19H32O3 OFAZPSYXUKIJIK-JGRZZSDMSA-N C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O 721 0.725 784 937 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.04
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]-9H-PURIN-6-YL}AMINO)BUTANEDIOIC ACID MSI2A InSource 0.66 368.1203 [M+H-C5H9O7P]+ 40 2.968 156957 0.881 N(6)-(1,2-dicarboxyethyl)AMP (2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid HMDB0059653 HMDB C14H18N5O11P OFBHPPMPBOJXRT-VWJPMABRSA-N O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C(N[C@@H](CC(O)=O)C(O)=O)N=CN=C12 687 0.694 793 942 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside monophosphates 0.85
(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOIC ACID METHYL ESTER MSI2A Regular 11.19 319.2627 [M+H]+ 20 3.646 196434502 0.986 Methyl arachidonate (5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid methyl ester 6421258 PubChem C21H34O2 OFIDNKMQBYGNIW-ZKWNWVNESA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC 676 0.718 713 846 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 11.55
2-(4-BENZO[B][1,4]BENZOTHIAZEPIN-6-YLPIPERAZINO)ETHANOL MSI2A InSource 6.039 398.1536 [M+H]+ 40 3.029 1243505 0.876 Quetiapine Hydroxy Impurity 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazino)ethanol 10807021 PubChem C19H21N3OS OFLMIXVKBNAUIB-UHFFFAOYSA-N C1CN(CCN1CCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 732 0.791 861 943 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 6.81
FRIEDELIN MSI2A InSource 11.65 400.3424 [M+H]+ 20 3.771 6576010 0.68 friedelin (4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethylicosahydropicen-3(2H)-one Friedelin CHEBI:5171 ChEBI C30H50O OFMXGFHWLZPCFL-SVRPQWSVSA-N [H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C 696 0.679 744 946 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.42
ALPHA-HYDROXYMETOPROLOL MSI2A InSource 4.393 224.1283 [M+H-2H2O]+ 40 1.999 2748585 0.752 alpha-Hydroxymetoprolol 1-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol Alpha-Hydroxymetoprolol HMDB0060994 HMDB C15H25NO4 OFRYBPCSEMMZHR-UHFFFAOYSA-N COCC(O)C1=CC=C(OCC(O)CNC(C)C)C=C1 837 0.77 875 925 NIST17 MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 5.21
PHENETHYLTHIOUREA MSI2A Regular 3.99 105.0698 [M+H-CH4N2S]+ 40 1.153 597885 0.978 2-Phenylethylthiourea phenethylthiourea 735845 PubChem C9H12N2S OFVGPHQYOCKLLM-UHFFFAOYSA-N C1=CC=C(C=C1)CCNC(=S)N 731 0.904 901 942 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 4.37
3-(OCTADECYLOXY)PROPANE-1,2-DIOL MSI2A Regular 12.913 345.3363 [M+H]+ 20 2.435 214462 1 batilol 3-(octadecyloxy)propane-1,2-diol CHEBI:34117 ChEBI C21H44O3 OGBUMNBNEWYMNJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOCC(O)CO 415 0.658 722 880 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Monoalkylglycerols 12.34
L-METHIONYL-L-ISOLEUCINE MSI2A InSource 3.414 263.1407 [M+H]+ 20 1.791 29416610 0.978 Met-Ile L-methionyl-L-isoleucine CHEBI:74704 ChEBI C11H22N2O3S OGGRSJFVXREKOR-CIUDSAMLSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCSC)C(O)=O 883 0.857 948 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.66
HEPTADEC-16-YNE-1,2,4-TRIOL MSI2A Regular 9.095 267.2312 [M+H-H2O]+ 20 3.31 4373191 0.95 Avocadyne heptadec-16-yne-1,2,4-triol HMDB0035473 HMDB C17H32O3 OHLQBKZXSJYBMK-UHFFFAOYSA-N OCC(O)CC(O)CCCCCCCCCCCC#C 964 0.929 970 983 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 9.33
L-PHENYLALANYL-L-HISTIDINE MSI2A InSource 3.407 285.1345 [M+H]+ 40 2.692 4447316 0.612 Phe-His L-phenylalanyl-L-histidine CHEBI:73634 ChEBI C15H18N4O3 OHUXOEXBXPZKPT-STQMWFEESA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O 900 0.786 900 923 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.73
(2S)-2-[[(Z)-HEXADEC-9-ENOYL]AMINO]-3-PHENYL-PROPIONIC ACID MSI2A InSource 10.344 402.297 [M+H]+ 20 1.165 1426080 0.951 (2S)-2-[[(Z)-Hexadec-9-enoyl]amino]-3-phenylpropanoic acid (2S)-2-[[(Z)-hexadec-9-enoyl]amino]-3-phenyl-propionic acid 89825075 PubChem C25H39NO3 OIDVFUQQVKYQTG-YLNCNTMDSA-N CCCCCC/C=CCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O 690 0.844 898 903 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.33
METHYL 7-[(1R,2R,3R)-3-HYDROXY-2-[(1E)-4-HYDROXY-4-METHYLOCT-1-EN-1-YL]-5-OXOCYCLOPENTYL]HEPTANOATE MSI2A InSource 7.696 379.2964 [M+H-CH6O2]+ 40 2.768 3871400 0.984 Misoprostol methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate HMDB0015064 HMDB C22H38O5 OJLOPKGSLYJEMD-URPKTTJQSA-N CCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC 731 0.717 775 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.19
ACETIC ACID [2-KETO-2-[(3R,5R,8S,9S,10S,11S,13S,14S,17R)-3,11,17-TRIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHYL] ESTER MSI2A InSource 5.319 371.2583 [M+H-H2O]+ 40 3.802 1371104 0.942 Tetrahydrocortisol 21-Acetate acetic acid [2-keto-2-[(3R,5R,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester 71752444 PubChem C23H36O6 OJUZFZGYANUVTJ-YRZKEEBRSA-N CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O 885 0.844 897 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 6.1
1H-INDOLE-3-CARBOXALDEHYDE MSI2A Regular 4.033 146.0594 [M+H]+ 20 1.72 1488357 0.842 1H-Indole-3-carboxaldehyde 1H-indole-3-carbaldehyde 1H-Indole-3-carboxaldehyde HMDB0029737 HMDB C9H7NO OLNJUISKUQQNIM-UHFFFAOYSA-N O=CC1=CNC2=C1C=CC=C2 310 0.68 806 970 MONA Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 3.83
N(2)-METHYL-L-LYSINE MSI2A InSource 0.838 158.1174 [M+H]+ 40 2.181 1879340 0.487 N(2)-methyl-L-lysine N(2)-methyl-L-lysine CHEBI:21756 ChEBI C7H16N2O2 OLYPWXRMOFUVGH-LURJTMIESA-N CN[C@@H](CCCCN)C(O)=O 679 0.717 879 961 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 1.21
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID MSI2A InSource 3.159 222.1125 [M+H]+ 20 0.806 18953827 0.982 H-ALA-D-PHE-OH (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-propionic acid 6992398 PubChem C12H16N2O3 OMNVYXHOSHNURL-WCBMZHEXSA-N C[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)O)N 728 0.748 970 990 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2.48
6-HYDROXYMELATONIN MSI2A Regular 2.98 232.0968 [M+H-NH3]+ 40 3.659 953881 0.344 6-Hydroxymelatonin N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide 6-Hydroxymelatonin HMDB0004081 HMDB C13H16N2O3 OMYMRCXOJJZYKE-UHFFFAOYSA-N COC1=C(O)C=C2NC=C(CCNC(C)=O)C2=C1 354 0.676 572 781 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Hydroxyindoles Hydroxyindoles 3.6
3-(1-HYDROXYHEXYL)-4-METHYLOL-TETRAHYDROFURAN-2-ONE MSI2A Regular 3.465 181.1219 [M+H-2H2O]+ 20 2.962 665905 0.701 2(3H)-Furanone, dihydro-3-(1-hydroxyhexyl)-4-(hydroxymethyl)- 3-(1-hydroxyhexyl)-4-methylol-tetrahydrofuran-2-one 131000 PubChem C11H20O4 ONFPUQOPHZOEKF-UHFFFAOYSA-N CCCCCC(C1C(COC1=O)CO)O 711 0.805 809 857 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 3.75
3-(HEXADECYLOXY)PROPANE-1,2-DIOL MSI2A Regular 12.115 317.3048 [M+H]+ 20 1.587 7920379 0.74 1-O-palmitylglycerol 3-(hexadecyloxy)propane-1,2-diol CHEBI:76061 ChEBI C19H40O3 OOWQBDFWEXAXPB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOCC(O)CO 950 0.651 958 993 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Monoalkylglycerols 11.48
4-METHOXY-9,10-DIHYDROPHENANTHRENE-2,7-DIOL MSI2A Regular 4.205 243.1015 [M+H]+ 40 2.706 3361875 0.97 4-Methoxy-9,10-dihydrophenanthrene-2,7-diol 4-methoxy-9,10-dihydrophenanthrene-2,7-diol 11390848 PubChem C15H14O3 OPPGAHUCKDKQJR-UHFFFAOYSA-N COC1=CC(=CC2=C1C3=C(CC2)C=C(C=C3)O)O 672 0.739 811 834 NIST20 HighRes MSMS Organic compounds Benzenoids Phenanthrenes and derivatives Hydrophenanthrenes Hydrophenanthrenes 5.16
N-ACETYL-L-ALPHA-ASPARTYL-L-GLUTAMIC ACID MSI2A Regular 0.463 305.0981 [M+H]+ 20 2.214 1395739 0.839 Ac-Asp-Glu N-acetyl-L-alpha-aspartyl-L-glutamic acid CHEBI:73688 ChEBI C11H16N2O8 OPVPGKGADVGKTG-BQBZGAKWSA-N CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O 694 0.757 842 926 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.93
3-HYDROXYSEBACIC ACID MSI2A InSource 0.907 201.1123 [M+H]+ 20 2.08 1686427 0.964 3-Hydroxysebacic acid 3-hydroxydecanedioic acid 3-hydroxysebacic acid HMDB0000350 HMDB C10H18O5 OQYZCCKCJQWHIE-UHFFFAOYSA-N OC(CCCCCCC(O)=O)CC(O)=O 616 0.787 786 834 MONA Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 1.81
(6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-1,6,10,14-TETRAENE-3,5,9-TRIOL MSI2A Regular 7.665 269.2265 [M+H-3H2O]+ 40 3.326 3430060 0.973 3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetrene-3,5,9-triol (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraene-3,5,9-triol 10734640 PubChem C20H34O3 ORFNMFQBYRQSRP-IUBLYSDUSA-N CC(=CCC/C(=C/C(C/C(=C/C(CC(C)(C=C)O)O)/C)O)/C)C 958 0.917 964 978 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 8.3
PREGNENOLONE MSI2A InSource 7.182 287.147 [M+H]+ 40 3.307 2364494 0.554 Pregnenolone 1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one Pregnenolone HMDB0000253 HMDB C21H32O2 ORNBQBCIOKFOEO-QGVNFLHTSA-N [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 763 0.705 808 914 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.91
9-[(2R,3R,5S)-3-HYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-2-IMINO-3,9-DIHYDRO-2H-PURIN-6-OL MSI2A Regular 1.388 152.0568 [M+H-C5H8O3]+ 80 2.14 532482 0.931 3-Deoxyguanosine 9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purin-6-ol DB03609 DrugBank C10H13N5O4 OROIAVZITJBGSM-OBXARNEKSA-N [H][C@@]1(CO)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C1NC(=N)N=C2O 607 0.745 778 921 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Purine 3'-deoxyribonucleosides 1.76
1-(2-HYDROXYPHENYL)-2-PYRROLIDONE MSI2A InSource 2.942 219.1128 [M+H]+ 40 3.406 1084363 0.681 1-(2-Hydroxyphenyl)pyrrolidin-2-one 1-(2-hydroxyphenyl)-2-pyrrolidone 695303 PubChem C10H11NO2 OSQBCSHERZVUGW-UHFFFAOYSA-N C1CC(=O)N(C1)C2=CC=CC=C2O 705 0.736 777 888 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 3.45
4-[2-HYDROXY-2,6,6-TRIMETHYL-4-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-CYCLOHEXYLIDENE]BUT-3-EN-2-ONE MSI2A InSource 4.817 310.2014 [M+H-C6H12O6]+ 40 2.983 340579 0.968 4-[2-Hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one 4-[2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-cyclohexylidene]but-3-en-2-one 45783010 PubChem C19H30O8 OSUSRWMGHUUXBY-OHWUEDFNSA-N CC(=O)C=C=C1C(CC(CC1(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C 617 0.674 761 879 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 4.95
BIS(3-AMINOPROPYL)AMINE MSI2A InSource 1.572 114.0913 [M+H-NH3]+ 40 1.753 47888 0.737 Norspermidine bis(3-aminopropyl)amine HMDB0011634 HMDB C6H17N3 OTBHHUPVCYLGQO-UHFFFAOYSA-N NCCCNCCCN 609 0.676 999 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylamines 1.41
STEAROYL-EA MSI2A Regular 12.042 328.3206 [M+H]+ 20 1.518 13839772 0.987 Stearoylethanolamide N-(2-hydroxyethyl)octadecanamide Stearoyl-EA HMDB0013078 HMDB C20H41NO2 OTGQIQQTPXJQRG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NCCO 971 0.807 983 983 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 11.95
5-AMINOPENTANAMIDE MSI2A InSource 1.292 245.1496 [M+H]+ 40 1.444 2972728 0.957 5-Aminopentanamide 5-aminopentanamide 5-Aminopentanamide HMDB0012176 HMDB C5H12N2O OTIAVLWNTIXJDO-UHFFFAOYSA-N NCCCCC(N)=O 734 0.653 863 878 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Delta amino acids and derivatives 1.37
SPHINGANINE MSI2A InSource 9.683 253.2355 [M+H-H2O]+ 40 2.559 120202 0.903 Sphinganine (2S,3R)-2-aminooctadecane-1,3-diol Sphinganine HMDB0000269 HMDB C18H39NO2 OTKJDMGTUTTYMP-ZWKOTPCHSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 493 0.659 668 885 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 9.88
L-LEUCYL-L-LYSINE MSI2A Regular 2.119 260.1964 [M+H]+ 20 1.938 14915190 0.957 Leu-Lys L-leucyl-L-lysine CHEBI:73583 ChEBI C12H25N3O3 OTXBNHIUIHNGAO-UWVGGRQHSA-N CC(C)C[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O 972 0.955 979 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.21
2,7,8-TRIMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OL MSI2A InSource 13.078 411.321 [M+H]+ 20 3.669 1162801 0.582 .gamma.-Tocotrienol 2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol 9909519 PubChem C28H42O2 OTXNTMVVOOBZCV-NTZRDTQNSA-N CC1=C(C=C2CCC(OC2=C1C)(C)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)O 713 0.77 790 897 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocotrienols 12.11
TYROSINE MSI2A InSource 1.445 260.0911 [M+H-NH3]+ 20 1.692 3812044 0.971 tyrosine tyrosine CHEBI:18186 ChEBI C9H11NO3 OUYCCCASQSFEME-UHFFFAOYSA-N NC(Cc1ccc(O)cc1)C(O)=O 420 0.72 585 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1.73
(2S)-2,6-DIAMINO-5-[(3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXANOIC ACID MSI2A InSource 0.809 145.0967 [M+H-H2O]+ 20 2.434 2157838 0.395 5-(galactosylhydroxy)-L-Lysine (2S)-2,6-diamino-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanoic acid 66995551 PubChem C12H24N2O8 OWGKYELXGFKIHH-KVUIFDSDSA-N C(CC(CN)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C(=O)O)N 349 0.66 728 881 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 0.83
GAMMA-GLUTAMYLGLUTAMIC ACID MSI2A Regular 0.456 259.0924 [M+H-H2O]+ 40 3.229 634573 0.961 gamma-Glutamylglutamic acid (2S)-2-[(4S)-4-amino-4-carboxybutanamido]pentanedioic acid Gamma-Glutamylglutamic acid HMDB0011737 HMDB C10H16N2O7 OWQDWQKWSLFFFR-WDSKDSINSA-N N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O 801 0.764 832 914 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.83
5-(4-{2-[5-(1-HYDROXYETHYL)PYRIDIN-2-YL]ETHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE MSI2A InSource 3.759 242.1215 [M+H]+ 40 2.335 332820 0.639 hydroxypioglitazone 5-(4-{2-[5-(1-hydroxyethyl)pyridin-2-yl]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione CHEBI:82937 ChEBI C19H20N2O4S OXVFDZYQLGRLCD-UHFFFAOYSA-N CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 613 0.652 763 811 NIST17 MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 4.63
8-[2-[(E)-3-HYDROXYPENT-1-ENYL]-5-KETO-CYCLOPENT-3-EN-1-YL]CAPRYLIC ACID MSI2A Regular 5.947 291.1958 [M+H-H2O]+ 40 3.032 791800 0.929 Phytoprostane A1 8-[2-[(E)-3-hydroxypent-1-enyl]-5-keto-cyclopent-3-en-1-yl]caprylic acid 24978539 PubChem C18H28O4 OXXJZDJLYSMGIQ-ZRDIBKRKSA-N CCC(/C=C/C1C=CC(=O)C1CCCCCCCC(=O)O)O 889 0.815 911 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.55
L-TYROSYL-L-VALINE MSI2A Regular 2.729 281.1491 [M+H]+ 20 0.796 6988697 0.938 Tyr-Val L-tyrosyl-L-valine CHEBI:75007 ChEBI C14H20N2O4 OYOQKMOWUDVWCR-RYUDHWBXSA-N CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O 894 0.891 983 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.9
CATECHIN 7-O-APIOFURANOSIDE MSI2A Regular 2.796 291.0857 [M+H-C5H8O4]+ 20 2.338 4852934 0.845 Catechin 7-O-apiofuranoside LMPK12020058 LipidMaps C20H22O10 OZEIRJMOKXRLCR-AXDKOMKPSA-N C1(=CC(=C2C(=C1)O[C@@H]([C@H](C2)O)C3=CC=C(C(=C3)O)O)O)O[C@H]4[C@@H]([C@@](CO4)(O)CO)O 760 0.749 850 869 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Catechins 2.86
4-AMINO-2,3,6-TRIMETHYL-PHENOL MSI2A InSource 4.354 210.1129 [M+H]+ 40 2.855 361035 0.505 4-Amino-2,3,6-trimethylphenol 4-amino-2,3,6-trimethyl-phenol 82666 PubChem C9H13NO OZIFWVTUTMBIOH-UHFFFAOYSA-N CC1=CC(=C(C(=C1O)C)C)N 447 0.688 649 755 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Cresols Ortho cresols 3.99
L-PHENYLALANYL-L-ARGININE MSI2A Regular 2.826 322.1877 [M+H]+ 40 2.047 2025496 0.952 Phe-Arg L-phenylalanyl-L-arginine CHEBI:73632 ChEBI C15H23N5O3 OZILORBBPKKGRI-RYUDHWBXSA-N N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O 894 0.845 937 951 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.98
7-[(1R,2R,3R)-3-HYDROXY-2-[(E,4S)-4-HYDROXY-4-(1-PROPYLCYCLOBUTYL)BUT-1-ENYL]-5-KETO-CYCLOPENTYL]ENANTHIC ACID MSI2A InSource 7.834 359.2575 [M+H-3H2O]+ 20 3.111 9402781 0.96 CHEMBL1628262 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-keto-cyclopentyl]enanthic acid 25886893 PubChem C23H38O5 PAYNQYXOKJDXAV-ZHIWTBQHSA-N CCCC1(CCC1)[C@H](C/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O)O 372 0.743 632 728 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 7.25
4-(IMIDAZOL-1-YLMETHYL)BENZOIC ACID MSI2A InSource 2.608 194.1176 [M+H-C3H4N2]+ 40 2.364 275061 0.924 4-(1H-Imidazol-1-ylmethyl)benzoic acid 4-(imidazol-1-ylmethyl)benzoic acid 10330479 PubChem C11H10N2O2 PBTHRDAMTTXZFL-UHFFFAOYSA-N C1=CC(=CC=C1CN2C=CN=C2)C(=O)O 811 0.72 882 942 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 3.07
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-CYCLOHEXYL-3-HYDROXY-PROP-1-ENYL]-3,5-DIHYDROXY-CYCLOPENTYL]HEPT-5-ENOIC ACID MSI2A InSource 6.568 502.2956 [M+H-H2O]+ 40 3.163 168317 0.828 15-cyclohexyl pentanor Prostaglandin F2alpha (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-cyclohexyl-3-hydroxy-prop-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid 52193897 PubChem C21H34O5 PCRSETNIXCXEOC-FZPLTPBTSA-N C1CCC(CC1)[C@@H](/C=C/[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=CCCCC(=O)O)O)O)O 697 0.692 762 908 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.03
GLY GLY HIS MSI2A InSource 1.088 209.1033 [M+H]+ 40 2.501 1628455 0.85 Gly Gly His METLIN:16121 METLIN C10H15N5O4 PDAWDNVHMUKWJR-UHFFFAOYSA-N C(N)C(=O)NCC(=O)NC(C(=O)O)CC=1N=CNC1 898 0.827 915 989 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 1.03
2,3-DIAMINOPROPANOIC ACID MSI2A Regular 0.52 88.0389 [M+H-NH3]+ 20 0.393 461774 0.933 3-aminoalanine 2,3-diaminopropanoic acid CHEBI:18383 ChEBI C3H8N2O2 PECYZEOJVXMISF-UHFFFAOYSA-N NCC(N)C(O)=O 737 0.959 994 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 0.67
N-ACETYLTHREONINE MSI2A Regular 0.655 144.0651 [M+H-H2O]+ 20 2.113 1193629 0.901 N-Acetylthreonine (2S,3R)-2-acetamido-3-hydroxybutanoic acid N-acetylthreonine HMDB0062557 HMDB C6H11NO4 PEDXUVCGOLSNLQ-WUJLRWPWSA-N C[C@@H](O)[C@H](NC(C)=O)C(O)=O 695 0.797 827 941 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids 0.95
5ALPHA-PREGN-2-EN-20-ONE MSI2A Regular 9.365 301.2522 [M+H]+ 20 3.611 10042694 0.952 5alpha-Pregn-2-en-20-one CHEBI:79921 ChEBI C21H32O PERPPAKFLWZECF-QYYVTAPASA-N CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C 804 0.848 828 914 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Pregnane steroids 9.19
17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE MSI2A InSource 11.966 408.3061 [M+Na]+ 20 2.523 13012757 0.987 Cholestan-3-one 17-(1,5-dimethylhexyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 85881 PubChem C27H46O PESKGJQREUXSRR-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C 873 0.721 836 859 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.97
(3S,4R,5R)-1,3,5,6-TETRAHYDROXY-4-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE MSI2A Regular 0.615 325.1131 [M+H-H2O]+ 20 2 39909045 0.978 MFCD00151469 (3S,4R,5R)-1,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one 3037557 PubChem C12H22O11 PFCRQPBOOFTZGQ-VZXVHDRGSA-N C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C(=O)CO)O)O)O)O)O 325 0.758 592 785 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.09
4-(4-METHYLPIPERAZINO)BENZALDEHYDE MSI2A InSource 4.591 190.0863 [M+H]+ 40 2.741 352122 0.988 4-(4-Methylpiperazin-1-yl)benzaldehyde 4-(4-methylpiperazino)benzaldehyde 736533 PubChem C12H16N2O PFODEVGLOVUVHS-UHFFFAOYSA-N CN1CCN(CC1)C2=CC=C(C=C2)C=O 768 0.693 833 922 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 5.06
7-METHYLXANTHINE MSI2A Regular 1.122 167.0563 [M+H]+ 40 2.224 474147 0.832 7-Methylxanthine 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 7-Methylxanthine HMDB0001991 HMDB C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N CN1C=NC2=C1C(=O)NC(=O)N2 527 0.78 638 952 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.5
4-METHYL-2-MORPHOLINO-PYRIMIDINE-5-CARBOXYLIC ACID MSI2A InSource 2.264 162.0581 [M+H-H2O]+ 40 3.068 734321 0.601 4-Methyl-2-(morpholin-4-yl)pyrimidine-5-carboxylic acid 4-methyl-2-morpholino-pyrimidine-5-carboxylic acid 16653150 PubChem C10H13N3O3 PGIPXUSYFVXCJQ-UHFFFAOYSA-N CC1=NC(=NC=C1C(=O)O)N2CCOCC2 539 0.655 709 865 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidinecarboxylic acids and derivatives 2.02
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z)-HEXADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 10.384 312.2615 [M+H]+ 20 3.425 6512217 0.998 PE(16:1(9Z)/16:1(9Z)) (2-aminoethoxy)[(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid HMDB0008957 HMDB C37H70NO8P PGPMCWZMPPZJML-NAFNZUQFSA-N [H][C@@](COC(=O)CCCCCCCC=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CCCCCC 760 0.731 837 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 10.92
2-[ISOPROPOXY-(4-PHENYLPHENYL)SULFONYL-AMINO]ETHANEHYDROXAMIC ACID MSI2A InSource 6.179 302.1751 [M+H]+ 40 1.726 4115941 0.872 ARP 100 2-[isopropoxy-(4-phenylphenyl)sulfonyl-amino]ethanehydroxamic acid 10044321 PubChem C17H20N2O5S PHGLPDURIUEELR-UHFFFAOYSA-N CC(C)ON(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2 680 0.654 848 937 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 5.18
TRAZODONE MSI2A InSource 7.223 373.1612 [M+H]+ 40 2.871 32105561 1 Trazodone 2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one Trazodone HMDB0014794 HMDB C19H22ClN5O PHLBKPHSAVXXEF-UHFFFAOYSA-N ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 600 0.67 729 979 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 7.74
2-(2-THIENYL)-1H-PHENANTHR[9,10-D]IMIDAZOLE MSI2A Regular 7.488 165.0695 [M+H-C6H4N2S]+ 80 2.091 4358808 0.947 2-(2-Thienyl)-1H-phenanthro[9,10-d]imidazole 2-(2-thienyl)-1H-phenanthr[9,10-d]imidazole 302174 PubChem C19H12N2S PHUKLCJWJNHMFU-UHFFFAOYSA-N C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2NC(=N4)C5=CC=CS5 918 0.93 952 954 NIST20 HighRes MSMS Organic compounds Benzenoids Phenanthrenes and derivatives Phenanthrenes and derivatives 8.07
5-(4-HYDROXYPENTYL)RESORCINOL MSI2A Regular 4.173 197.1163 [M+H]+ 20 3.191 173171 0.811 5-(4-Hydroxypentyl)benzene-1,3-diol 5-(4-hydroxypentyl)resorcinol 129008856 PubChem C11H16O3 PIJHLJYFYMNUMA-UHFFFAOYSA-N CC(CCCC1=CC(=CC(=C1)O)O)O 648 0.67 765 890 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Benzenediols Resorcinols 3.83
(3S)-3,7-DIAMINOHEPTANOIC ACID MSI2A Regular 1.129 161.1283 [M+H]+ 20 1.304 4344627 0.972 (3S)-3,7-diaminoheptanoic acid (3S)-3,7-diaminoheptanoic acid CHEBI:41030 ChEBI C7H16N2O2 PJDINCOFOROBQW-LURJTMIESA-N NCCCC[C@H](N)CC(O)=O 467 0.674 644 672 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 1.07
2-ACETAMIDO-3-[[(2E,6E,10E)-3,7,11,15-TETRAMETHYLHEXADECA-2,6,10,14-TETRAENYL]THIO]PROPIONIC ACID MSI2A InSource 10.742 337.2695 [M+H-C5H9SO3N]+ 20 3.308 6834056 0.978 N-Acetyl-S-geranylgeranyl-L-cysteine (AGGC) 2-acetamido-3-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]thio]propionic acid 5353394 PubChem C25H41NO3S PKFBJSDMCRJYDC-VOLDSXALSA-N CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CSCC(C(=O)O)NC(=O)C)/C)/C)/C)C 919 0.84 926 989 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 9.76
(2E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,8-DIEN-1-ONE MSI2A Regular 9.351 342.2066 [M+H]+ 40 3.102 2623134 0.973 Pipernonaline (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one HMDB0030339 HMDB C21H27NO3 PKLGRWSJBLGIBF-JMQWPVDRSA-N O=C(C=CCCCCC=CC1=CC2=C(OCO2)C=C1)N1CCCCC1 822 0.764 869 881 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 9.45
4,5,6-TRIMETHYL-2-SULFANYL-PYRIDINE-3-CARBONITRILE MSI2A InSource 4.194 235.1077 [M+H]+ 40 2.849 27082678 0.972 4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile 4,5,6-trimethyl-2-sulfanyl-pyridine-3-carbonitrile 380644 PubChem C9H10N2S PLYXVRVYCQKRHS-UHFFFAOYSA-N CC1=C(C(=C(N=C1C)S)C#N)C 675 0.719 794 874 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives 3-pyridinecarbonitriles 3-pyridinecarbonitriles 3.71
1-BENZYL-4-BROMO-3,6-DIHYDRO-2H-PYRIDINE MSI2A InSource 6.234 178.1228 [M+H]+ 40 1.13 596233 0.86 1-Benzyl-4-bromo-1,2,3,6-tetrahydropyridine 1-benzyl-4-bromo-3,6-dihydro-2H-pyridine 15274304 PubChem C12H14BrN PMICKOYXYJSXPC-UHFFFAOYSA-N C1CN(CC=C1Br)CC2=CC=CC=C2 612 0.701 975 998 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 6.56
(E)-4-KETO-4-(N'-NICOTINOYLHYDRAZINO)BUT-2-ENOIC ACID MSI2A Regular 0.725 124.0392 [M+H-C4H4N2O2]+ 40 1.918 2242974 0.982 (E)-4-(2-Nicotinoylhydrazinyl)-4-Oxobut-2-Enoic Acid (E)-4-keto-4-(N'-nicotinoylhydrazino)but-2-enoic acid 1556813 PubChem C10H9N3O4 PMTJSWVYLYQGEU-ONEGZZNKSA-N C1=CC(=CN=C1)C(=O)NNC(=O)/C=C/C(=O)O 910 0.891 981 997 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxamides 1.31
8-[(1~{S},5~{R})-4-KETO-5-[(~{Z})-PENT-2-ENYL]CYCLOPENT-2-EN-1-YL]CAPRYLIC ACID MSI2A InSource 7.776 379.2954 [M+H]+ 40 3.04 3715918 0.732 13-Epi-12-oxo PDA 8-[(1~{S},5~{R})-4-keto-5-[(~{Z})-pent-2-enyl]cyclopent-2-en-1-yl]caprylic acid 14037063 PubChem C18H28O3 PMTMAFAPLCGXGK-TTXFDSJOSA-N CC/C=CC[C@@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O 755 0.757 796 963 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.37
(E)-5-(3,3-DIMETHYLNORBORNAN-2-YL)PENT-3-EN-2-ONE MSI2A Regular 8.029 207.1736 [M+H]+ 20 3.399 462782 1 (E)-5-(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)pent-3-en-2-one (E)-5-(3,3-dimethylnorbornan-2-yl)pent-3-en-2-one 5937532 PubChem C14H22O PMWMFQBVQIZNOD-SNAWJCMRSA-N CC(=O)/C=C/CC1C2CCC(C2)C1(C)C 799 0.847 853 935 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 7.03
L-VALYL-L-ISOLEUCINE MSI2A Regular 3.57 231.17 [M+H]+ 20 1.131 33021373 0.964 Val-Ile L-valyl-L-isoleucine CHEBI:75012 ChEBI C11H22N2O3 PNVLWFYAPWAQMU-CIUDSAMLSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O 766 0.796 822 841 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.57
5-ACETYLAMINO-6-AMINO-3-METHYLURACIL MSI2A InSource 0.634 199.0797 [M+H]+ 20 1.192 2087604 0.682 5-Acetylamino-6-amino-3-methyluracil N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide 5-Acetylamino-6-amino-3-methyluracil HMDB0004400 HMDB C7H10N4O3 POQOTWQIYYNXAT-UHFFFAOYSA-N CN1C(=O)NC(N)=C(NC(C)=O)C1=O 828 0.808 967 988 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds N-arylamides N-acetylarylamines 1.61
1-(3-ETHYLPYRAZIN-2-YL)ETHAN-1-ONE MSI2A InSource 2.459 269.1859 [M+H]+ 40 3.144 2563016 0.87 2-Acetyl-3-ethylpyrazine 1-(3-ethylpyrazin-2-yl)ethan-1-one HMDB0029410 HMDB C8H10N2O PPJSYGVFDJEMRP-UHFFFAOYSA-N CCC1=NC=CN=C1C(C)=O 720 0.657 794 861 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 3.1
L-SERYL-L-PHENYLALANINE MSI2A Regular 1.915 253.1183 [M+H]+ 20 2.157 825813 0.99 Ser-Phe L-seryl-L-phenylalanine CHEBI:71029 ChEBI C12H16N2O4 PPQRSMGDOHLTBE-UWVGGRQHSA-N N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(O)=O 817 0.791 892 967 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.79
N(6)-METHYLLYSINE MSI2A InSource 1.872 227.1391 [M+H]+ 40 0.721 1188314 0.834 N(6)-methyllysine N(6)-methyllysine CHEBI:64349 ChEBI C7H16N2O2 PQNASZJZHFPQLE-UHFFFAOYSA-N CNCCCCC(N)C(O)=O 734 0.735 970 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 1.27
HARMAN MSI2A Regular 6.069 183.0918 [M+H]+ 80 1.892 7515787 0.855 Harman 1-methyl-9H-pyrido[3,4-b]indole Harman HMDB0035196 HMDB C12H10N2 PSFDQSOCUJVVGF-UHFFFAOYSA-N CC1=C2NC3=CC=CC=C3C2=CC=N1 748 0.752 884 934 NIST17 MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 5.65
1-PHENYL-6,7-DIHYDRO-5H-INDAZOL-4-ONE MSI2A Regular 5.678 185.1073 [M+H-CO]+ 80 3.132 28345546 0.967 1-Phenyl-6,7-dihydro-1H-indazol-4(5H)-one 1-phenyl-6,7-dihydro-5H-indazol-4-one 4738557 PubChem C13H12N2O PSXCLWPFIRHOJO-UHFFFAOYSA-N C1CC2=C(C=NN2C3=CC=CC=C3)C(=O)C1 647 0.737 764 766 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 5.65
(3S,4AR,6AR,6BS,8AS,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL MSI2A InSource 11.451 379.2808 [M+H]+ 20 3.317 2631802 0.986 Erythrodiol (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol HMDB0002360 HMDB C30H50O2 PSZDOEIIIJFCFE-OSQDELBUSA-N [H][C@@]12CC(C)(C)CC[C@]1(CO)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C 860 0.744 870 984 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.23
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6AR,6BS,8AR,9R,12AS,14BR)-9-HYDROXY-4,6A,6B,8A,11,11,14B-HEPTAMETHYL-4-METHYLOL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-5-[(2S,3R,4S,5R,6R)-4,5-DIHYDROXY-6-METHYLOL-3-[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 7.249 797.4679 [M+H]+ 20 3.511 636329 1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6Ar,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid 44715452 PubChem C48H78O18 PTDAHAWQAGSZDD-VJQGOKKYSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5(C([C@@]4(C)CO)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O 350 0.657 685 774 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 6.94
1-(4-FLUOROPHENYL)-1-[3-(METHYLAMINO)PROPYL]-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE MSI2A Regular 5.798 311.1551 [M+H]+ 40 2.952 149898533 0.976 N-Desmethylcitalopram 1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile HMDB0014021 HMDB C19H19FN2O PTJADDMMFYXMMG-UHFFFAOYSA-N CNCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 882 0.832 940 942 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Phenylbutylamines 6.71
[(2S,3S)-3-PHENYLOXIRAN-2-YL]METHANOL MSI2A Regular 2.645 133.0644 [M+H-H2O]+ 20 2.094 122425 0.481 (2S,3S)-(-)-3-Phenylglycidol [(2S,3S)-3-phenyloxiran-2-yl]methanol 149229 PubChem C9H10O2 PVALSANGMFRTQM-IUCAKERBSA-N C1=CC=C(C=C1)[C@H]2[C@@H](O2)CO 385 0.731 743 929 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 3.04
(E)-OCTADEC-11-ENOIC ACID METHYL ESTER MSI2A Regular 12.089 297.2787 [M+H]+ 20 3.504 851080 0.883 Methyl vaccenate (E)-octadec-11-enoic acid methyl ester 5364432 PubChem C19H36O2 PVVODBCDJBGMJL-CMDGGOBGSA-N CCCCCC/C=C/CCCCCCCCCC(=O)OC 927 0.938 942 973 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 11.45
PALATINOSE MSI2A InSource 0.838 343.1451 [M+NH4]+ 20 3.134 877336 0.8 PALATINOSE Palatinose 439559 PubChem C12H22O11 PVXPPJIGRGXGCY-TZLCEDOOSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O 608 0.678 724 874 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 0.97
L-TRYPTOPHYL-L-GLUTAMIC ACID MSI2A Regular 1.477 334.1401 [M+H]+ 20 2.983 400395 0.817 Trp-Glu L-tryptophyl-L-glutamic acid CHEBI:74869 ChEBI C16H19N3O5 PWIQCLSQVQBOQV-AAEUAGOBSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O 403 0.665 560 914 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.19
(Z)-OCTADEC-9-ENOIC ACID [(2S)-2-ACETOXY-3-HYDROXY-PROPYL] ESTER MSI2A Regular 11.835 399.3104 [M+H]+ 20 3.766 3674622 0.524 1-Oleoyl-2-acetyl-sn-glycerol (Z)-octadec-9-enoic acid [(2S)-2-acetoxy-3-hydroxy-propyl] ester 6437055 PubChem C23H42O5 PWTCCMJTPHCGMS-YRBAHSOBSA-N CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)C 604 0.705 712 887 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 11.56
PGF2BETA MSI2A Regular 6.292 319.2258 [M+H-2H2O]+ 20 4.176 777392 0.853 Prostaglandin F2b (5Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid PGF2beta HMDB0001483 HMDB C20H34O5 PXGPLTODNUVGFL-JZFBHDEDSA-N CCCCC[C@H](O)C=C[C@H]1[C@H](O)C[C@@H](O)[C@@H]1CC=C/CCCC(O)=O 702 0.755 766 886 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 5.76
ACETIC ACID [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-ACETOXY-17-HYDROXY-11-KETO-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER MSI2A Regular 7.378 466.2782 [M+NH4]+ 40 3.876 1323030 0.376 [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-acetoxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate acetic acid [2-[(3S,5R,8S,9S,10S,13S,14S,17R)-3-acetoxy-17-hydroxy-11-keto-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester 131668456 PubChem C25H36O7 PXQRJZNDFRAFTF-JWGYNNGLSA-N CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O 660 0.768 753 894 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 6.94
1,9S,11R,15S-TETRAHYDROXY-13E-PROSTAENE MSI2A InSource 7.963 371.2585 [M+H-H2O]+ 40 3.231 244570 0.955 PGF1a alcohol 1,9S,11R,15S-tetrahydroxy-13E-prostaene LMFA03010173 LipidMaps C20H38O4 PZXLDAYOXMEITH-YYFRNVAQSA-N C(O)CCCCCC[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)O 682 0.697 740 946 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 7.29
2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-3H-BENZIMIDAZOL-5-OL MSI2A InSource 4.544 396.0684 [M+H]+ 40 3.172 31792334 0.976 5-O-Desmethyl Omeprazole Sulfide 2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]-3H-benzimidazol-5-ol 46781186 PubChem C16H17N3O2S QAPIOBRWGYAHRI-UHFFFAOYSA-N CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)O 968 0.905 964 966 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 5.27
BILIVERDIN MSI2A InSource 6.126 589.3023 [M+H]+ 40 4.454 8160934 0.995 Biliverdin 3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid Biliverdin HMDB0001008 HMDB C33H34N4O6 QBUVFDKTZJNUPP-BBROENKCSA-N CC1=C(C=C)C(NC1=O)=CC1=C(C)C(CCC(O)=O)=C(N1)C=C1/N=C(/C=C2NC(=O)C(C=C)=C2C)C(C)=C1CCC(O)=O 452 0.691 668 734 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Bilirubins 6.04
(2R,3S,4R,5R)-2-ADENIN-9-YL-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-3-OL MSI2A Regular 1.42 136.0618 [M+H-C5H7FO3]+ 80 1.809 4004141 0.984 (2R,3S,4S,5R)-2-(6-Amino-9H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)tetrahydrofuran-3-ol (2R,3S,4R,5R)-2-adenin-9-yl-4-fluoro-5-methylol-tetrahydrofuran-3-ol 11821635 PubChem C10H12FN5O3 QCDAWXDDXYQEJJ-GQTRHBFLSA-N C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)F)O)N 956 0.869 977 995 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Purine 3'-deoxyribonucleosides 1.84
(1-TETRAHYDROFURAN-3-YL-4-PIPERIDYL)AMINE MSI2A InSource 3.564 200.128 [M+H-NH3]+ 40 3.238 25646618 0.839 1-(oxolan-3-yl)piperidin-4-amine (1-tetrahydrofuran-3-yl-4-piperidyl)amine 63333556 PubChem C9H18N2O QCRWDQWDIVIQCF-UHFFFAOYSA-N C1CN(CCC1N)C2CCOC2 641 0.688 695 857 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.62
AMINOMETHYLBENZOIC ACID MSI2A Regular 0.748 152.0703 [M+H]+ 20 1.57 2370603 0.549 aminomethylbenzoic acid CHEBI:134774 ChEBI C8H9NO2 QCTBMLYLENLHLA-UHFFFAOYSA-N NCC1=CC=C(C=C1)C(O)=O 469 0.73 893 993 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 1.69
4-METHYL-1H-BENZIMIDAZOLE MSI2A Regular 4.242 133.0757 [M+H]+ 80 2.637 19660390 0.956 7-Methyl-1H-benzo[d]imidazole 4-methyl-1H-benzimidazole 1519341 PubChem C8H8N2 QCXGJTGMGJOYDP-UHFFFAOYSA-N CC1=C2C(=CC=C1)NC=N2 889 0.862 917 924 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Benzimidazoles 4.03
2-[(3S)-3-PIPERIDYL]ACETIC ACID METHYL ESTER MSI2A Regular 3.494 158.1174 [M+H]+ 40 2.879 922277 0.97 Methyl 2-[(3S)-piperidin-3-yl]acetate 2-[(3S)-3-piperidyl]acetic acid methyl ester 40153895 PubChem C8H15NO2 QDBQVCNGVFMIMU-ZETCQYMHSA-N COC(=O)C[C@@H]1CCCNC1 732 0.746 796 939 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.35
1-BENZYLIMIDAZOLE-2-CARBOXYLIC ACID MSI2A InSource 3.962 185.1647 [M+H-H2O]+ 80 3.294 1108097 0.784 1-Benzyl-1H-imidazole-2-carboxylic acid 1-benzylimidazole-2-carboxylic acid 1236690 PubChem C11H10N2O2 QEEBXPXPYKOARL-UHFFFAOYSA-N C1=CC=C(C=C1)CN2C=CN=C2C(=O)O 659 0.732 772 860 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Substituted imidazoles 3.18
(3AS,4S,4AR,5S,7S,7AS,8R,9AS)-4-HYDROXY-4A,8-DIMETHYL-3-METHYLIDENE-2-OXODODECAHYDROAZULENO[6,5-B]FURAN-5,7-DIYL DIACETATE MSI2A InSource 4.892 354.2512 [M+H]+ 40 3.83 605502 0.384 inuchinenolide C (3aS,4S,4aR,5S,7S,7aS,8R,9aS)-4-hydroxy-4a,8-dimethyl-3-methylidene-2-oxododecahydroazuleno[6,5-b]furan-5,7-diyl diacetate CHEBI:69346 ChEBI C19H26O7 QFJNAUKGMNMIGV-IZZBGLMFSA-N C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]2(C)[C@H](C[C@H](OC(C)=O)[C@@H]12)OC(C)=O 628 0.754 737 876 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 5.57
2-{1-[(1-{3-[(E)-2-(7-CHLOROQUINOLIN-2-YL)ETHENYL]PHENYL}-3-[2-(2-HYDROXYPROPAN-2-YL)PHENYL]PROPANESULFINYL)METHYL]CYCLOPROPYL}ACETIC ACID MSI2A Regular 8.585 602.2126 [M+H]+ 20 1.495 19160904 0.978 2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid 2-{1-[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl)methyl]cyclopropyl}acetic acid HMDB0143563 HMDB C35H36ClNO4S QFTNWCBEAVHLQA-XNTDXEJSSA-N [H]C(=C([H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)C(CCC1=CC=CC=C1C(C)(C)O)S(=O)CC1(CC(O)=O)CC1 964 0.845 983 984 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids NA Linear 1,3-diarylpropanoids 9.05
(1R,4S,5R,9S,10R,13S)-13-HYDROXY-5,9-DIMETHYL-14-METHYLENE-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID MSI2A InSource 6.952 498.3065 [2M+H]+ 20 0.96 6190678 0.982 Steviol (1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid 452967 PubChem C20H30O3 QFVOYBUQQBFCRH-VQSWZGCSSA-N C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O 703 0.677 957 990 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 6.74
DIBENZO[B,D]IODOLIUM MSI2A Regular 7.492 152.0617 [Cat-I]+ 80 2.684 2407679 0.961 dibenziodolium dibenzo[b,d]iodolium CHEBI:77986 ChEBI C12H8I QFXKXRXFBRLLPQ-UHFFFAOYSA-N [I+]1c2ccccc2-c2ccccc12 882 0.891 922 926 NIST17 MSMS Organic compounds Organohalogen compounds Aryl halides Aryl iodides Aryl iodides 7.05
(2E,4E)-12-HYDROXY-3,5,7-TRIMETHYL-13-METHYLOL-TETRADECA-2,4-DIENEDIOIC ACID MSI2A Regular 5.496 307.1907 [M+H-2H2O]+ 20 3.733 1409448 0.944 (2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (2E,4E)-12-hydroxy-3,5,7-trimethyl-13-methylol-tetradeca-2,4-dienedioic acid 10405119 PubChem C18H30O6 QFZISQBFEIXWDM-UTLPMFLDSA-N CC(CCCCC(C(CO)C(=O)O)O)C/C(=C/C(=C/C(=O)O)/C)/C 565 0.733 692 738 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 4.65
ACETIC ACID [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-ACETOXY-11,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-KETO-ETHYL] ESTER MSI2A InSource 7.42 437.3263 [M+H-H2O]+ 40 3.879 1174811 0.725 [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-acetoxy-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate acetic acid [2-[(3S,5R,8S,9S,10S,11S,13S,14S,17R)-3-acetoxy-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester 131668464 PubChem C25H38O7 QGAODEALOJFHBD-UODAZPPYSA-N CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)O)C)O 921 0.906 936 971 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 7.11
ANDROSTERONE MSI2A InSource 8.053 490.3531 [2M+H]+ 40 3.523 648230 1 Androsterone (1S,2S,5R,7S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one Androsterone HMDB0000031 HMDB C19H30O2 QGXBDMJGAMFCBF-HLUDHZFRSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C 826 0.796 841 970 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.92
METHYL (8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOATE MSI2A Regular 11.154 321.2781 [M+H]+ 20 3.654 3377809 0.95 cis-8,11,14-Eicosatrienoic acid methyl ester methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate 5363092 PubChem C21H36O2 QHATYOWJCAQINT-JPFHKJGASA-N CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC 789 0.83 814 925 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 11.68
2-AMINO-2-METHYL-GLUTARIC ACID MSI2A Regular 1.551 116.0701 [M+H-CH2O2]+ 20 0.893 5699545 0.978 DL-2-Methylglutamic acid 2-amino-2-methyl-glutaric acid 95440 PubChem C6H11NO4 QHSCIWIRXWFIGH-UHFFFAOYSA-N CC(CCC(=O)O)(C(=O)O)N 573 0.873 807 823 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 0.75
(2E)-5-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)PENT-2-EN-1-ONE MSI2A Regular 6.968 288.1594 [M+H]+ 40 2.313 16353309 0.968 Piperanine (2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one HMDB0033874 HMDB C17H21NO3 QHWOFMXDKFORMO-XVNBXDOJSA-N O=C(C=CCCC1=CC2=C(OCO2)C=C1)N1CCCCC1 941 0.842 954 961 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 6.94
1-HEXADECANOYL-RAC-GLYCEROL MSI2A Regular 11.415 313.2728 [M+H-H2O]+ 20 2.255 6821437 0.996 MG(16:0/0:0/0:0)[rac] 1-hexadecanoyl-rac-glycerol LMGL01010001 LipidMaps C19H38O4 QHZLMUACJMDIAE-UHFFFAOYSA-N OCC(COC(=O)CCCCCCCCCCCCCCC)(O)[H] 927 0.897 954 967 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 10.45
2-({2-HYDROXY-1,4A-DIMETHYL-5-[(3E)-3-METHYL-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PENT-3-EN-1-YL]-6-METHYLIDENE-DECAHYDRONAPHTHALEN-1-YL}METHOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL MSI2A InSource 6.45 356.2664 [M+NH4]+ 40 3.549 770550 0.721 Goshonoside F5 2-({2-hydroxy-1,4a-dimethyl-5-[(3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol HMDB0038541 HMDB C32H54O13 QIOMMMCQFIBVKA-MHWRWJLKSA-N CC(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O 717 0.751 774 957 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 6.17
(2E,4E,10Z)-N-ISOBUTYLHEXADECA-2,4,10-TRIENAMIDE MSI2A InSource 11.955 334.3102 [M+H]+ 40 2.703 3965529 0.978 (2E,4E,10Z)-N-(2-Methylpropyl)hexadeca-2,4,10-trienamide (2E,4E,10Z)-N-isobutylhexadeca-2,4,10-trienamide 71665601 PubChem C20H35NO QJFBVQUFPMOHQK-YXGHSTMBSA-N CCCCC/C=CCCCC/C=C/C=C/C(=O)NCC(C)C 954 0.795 962 966 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 11.16
(4-BENZOXY-5-BROMO-PYRIMIDIN-2-YL)-DIMETHYL-AMINE MSI2A InSource 5.911 178.1227 [M+H]+ 40 1.133 1239530 0.919 4-Benzyloxy-5-bromo-2-(N,N-dimethylamino)pyrimidine (4-benzoxy-5-bromo-pyrimidin-2-yl)-dimethyl-amine 10709907 PubChem C13H14BrN3O QJYQFOIWCQXMKE-UHFFFAOYSA-N CN(C)C1=NC=C(C(=N1)OCC2=CC=CC=C2)Br 494 0.667 960 987 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 6.27
4-ACETAMIDO-5-[2-(4-HYDROXYPHENYL)ETHYLAMINO]-5-KETO-VALERIC ACID MSI2A InSource 2.36 246.1124 [M+H-CH2O2]+ 40 2.68 403627 0.785 4-Acetamido-5-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentanoic acid 4-acetamido-5-[2-(4-hydroxyphenyl)ethylamino]-5-keto-valeric acid 75528942 PubChem C15H20N2O5 QKTVHZCBVNESSR-UHFFFAOYSA-N CC(=O)NC(CCC(=O)O)C(=O)NCCC1=CC=C(C=C1)O 658 0.709 798 896 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 2.92
7-[2,6-DIMETHYL-8-(2-METHYL-1-OXOBUTOXY)-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL]-3,5-DIHYDROXYHEPTANOIC ACID MSI2A InSource 6.711 357.2698 [M+NH4]+ 40 3.915 2568221 1 7-[2,6-dimethyl-8-(2-methyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid CHEBI:94971 ChEBI C24H38O6 QLJODMDSTUBWDW-UHFFFAOYSA-N CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C 618 0.755 756 822 MONA Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 7.42
N-(3-HYDROXYPHENYL)ACETAMIDE MSI2A Regular 2.44 152.0703 [M+H]+ 20 1.828 830722 0.99 metacetamol N-(3-hydroxyphenyl)acetamide CHEBI:76987 ChEBI C8H9NO2 QLNWXBAGRTUKKI-UHFFFAOYSA-N CC(=O)Nc1cccc(O)c1 210 0.677 638 970 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 2.31
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE MSI2A InSource 3.82 178.1226 [M+H]+ 40 1.094 1789989 0.938 6-Amino-1-benzyluracil 6-amino-1-benzyl-pyrimidine-2,4-quinone 250746 PubChem C11H11N3O2 QMKJOZVQZBJSEC-UHFFFAOYSA-N C1=CC=C(C=C1)CN2C(=CC(=O)NC2=O)N 488 0.708 967 995 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyrimidones 2.82
2-AZANYL-N-(1-AZANYL-4-METHYL-1-OXIDANYLIDENE-PENTAN-2-YL)-4-METHYL-PENTANAMIDE MSI2A InSource 4.245 316.2231 [M+H]+ 20 1.262 10760975 0.961 AC1N4W97 2-azanyl-N-(1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl)-4-methyl-pentanamide 4162211 PubChem C12H25N3O2 QMKVLWULKCELCD-UHFFFAOYSA-N CC(C)CC(C(=O)NC(CC(C)C)C(=O)N)N 597 0.698 848 925 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.6
L-THREONYL-L-PROLINE MSI2A Regular 0.864 217.1179 [M+H]+ 20 1.178 30049838 0.969 Thr-Pro L-threonyl-L-proline CHEBI:73662 ChEBI C9H16N2O4 QOLYAJSZHIJCTO-VQVTYTSYSA-N C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 949 0.909 979 991 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.18
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-17-(1,5-DIMETHYLHEXA-1,4-DIENYL)-3,12-DIHYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-YL]OXY]-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-3-YL]OXY-6-METHYL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 7.209 403.3196 [M+H-C12H24O11]+ 20 4.057 5375076 0.945 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-2,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-17-(1,5-dimethylhexa-1,4-dienyl)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol 110208996 PubChem C42H70O12 QOMBXPYXWGTFNR-JBZRFGBVSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4(C(C[C@H]([C@H]5[C@]4(CC[C@@H]5C(=CCC=C(C)C)C)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O 704 0.654 718 819 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 7.85
(2E,4E)-N-(2-METHYLPROPYL)OCTADECA-2,4-DIENAMIDE MSI2A Regular 12.493 336.3263 [M+H]+ 40 2.66 2899230 0.97 Pipericine (2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienamide LMFA08020200 LipidMaps C22H41NO QQCGKIZHTJLRNN-NBRVCOCJSA-N CCCCCCCCCCCCC/C=C/C=C/C(=O)NCC(C)C 868 0.732 905 919 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 12.27
2-(7H-PURIN-6-YLAMINO)ACETIC ACID MSI2A InSource 1.867 221.1216 [M+H-CH2O2]+ 40 2.398 24626871 0.942 (9H-Purin-6-ylamino)-acetic acid 2-(7H-purin-6-ylamino)acetic acid 1241285 PubChem C7H7N5O2 QQDOCXUDXYMTRL-UHFFFAOYSA-N C1=NC2=C(N1)C(=NC=N2)NCC(=O)O 597 0.696 663 743 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 1.18
16A-HYDROXYDEHYDROISOANDROSTERONE MSI2A Regular 6.74 213.164 [M+H-C3H8O3]+ 40 3.056 811211 1 16a-Hydroxydehydroisoandrosterone (1S,2R,5S,10R,11S,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-one HMDB0000352 HMDB C19H28O3 QQIVKFZWLZJXJT-DNKQKWOHSA-N [H][C@@]12C[C@@H](O)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 928 0.878 943 961 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.25
(E)-3-[(2R,3S)-7-METHOXY-2-[3-METHOXY-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]-3-METHYLOL-COUMARAN-5-YL]ACRYLIC ACID MSI2A InSource 3.443 450.1547 [M+NH4]+ 40 4.443 1228364 0.935 Aegineoside (E)-3-[(2R,3S)-7-methoxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-methylol-coumaran-5-yl]acrylic acid 132353271 PubChem C26H30O12 QQYGUIBEIDPARU-IAJBZRFBSA-N COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/C(=O)O 485 0.65 647 825 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids 2-arylbenzofuran flavonoids 4.07
6-HEPTYLOXAN-2-ONE MSI2A Regular 6.161 181.1584 [M+H-H2O]+ 20 3.095 2678555 0.903 xi-5-Dodecanolide 6-heptyloxan-2-one HMDB0037742 HMDB C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N CCCCCCCC1CCCC(=O)O1 957 0.952 959 988 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 6.84
[(2R)-2,3-BIS(HEXADECANOYLOXY)PROPOXY][2-(METHYLAMINO)ETHOXY]PHOSPHINIC ACID MSI2A InSource 11.594 374.3022 [M+H-C3H10NO4P]+ 20 2.923 551455 0.965 PE-NMe(16:0/16:0) [(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid HMDB0010567 HMDB C38H76NO8P QSBINWBNXWAVAK-PSXMRANNSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC 830 0.748 856 948 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Monomethylphosphatidylethanolamines 11.63
PORPHOBILINOGEN MSI2A Regular 1.375 210.0761 [M+H-NH3]+ 40 3.356 624650 0.529 Porphobilinogen 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid Porphobilinogen HMDB0000245 HMDB C10H14N2O4 QSHWIQZFGQKFMA-UHFFFAOYSA-N NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1 667 0.703 785 843 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 1.15
5-ACETAMIDO-4-KETO-HEXANOIC ACID MSI2A Regular 0.555 188.0916 [M+H]+ 20 1.224 2805363 0.775 5-Acetamido-4-oxohexanoic acid 5-acetamido-4-keto-hexanoic acid 75310435 PubChem C8H13NO4 QSRUAKBTZTXXLM-UHFFFAOYSA-N CC(C(=O)CCC(=O)O)NC(=O)C 508 0.758 731 751 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.51
GAMMA-TOCOPHEROL MSI2A Regular 12.216 151.0752 [M+H-C19H38]+ 40 2.628 636674 0.908 gamma-tocopherol (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol Gamma-tocopherol LMPR02020065 LipidMaps C28H48O2 QUEDXNHFTDJVIY-DQCZWYHMSA-N C=1(C(=CC2=C(C1C)O[C@](CC2)(C)CCC[C@@](CCC[C@@](CCCC(C)C)(C)[H])(C)[H])O)C 772 0.793 859 884 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocopherols 12.76
5-HYDROXY-2-(3-HYDROXY-4-METHOXY-PHENYL)-7-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-2-YL]OXY-CHROMAN-4-ONE MSI2A Regular 4.512 611.1967 [M+H]+ 20 1.975 18649011 0.987 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one 119422 PubChem C28H34O15 QUQPHWDTPGMPEX-LLHRBZKSSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O 424 0.757 811 838 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 4.4
(1R,3S,5S,7R)-5-ISOPROPENYL-2,8-DIMETHYLENE-CYCLODECANE-1,3,7-TRIOL MSI2A Regular 5.141 235.1693 [M+H-H2O]+ 20 3.664 776952 0.821 (1R,3S,5S,7R)-2,8-Dimethylidene-5-prop-1-en-2-ylcyclodecane-1,3,7-triol (1R,3S,5S,7R)-5-isopropenyl-2,8-dimethylene-cyclodecane-1,3,7-triol 181557 PubChem C15H24O3 QVMGKSVFLSTTEO-YJNKXOJESA-N CC(=C)[C@H]1C[C@H](C(=C)CC[C@H](C(=C)[C@H](C1)O)O)O 803 0.832 851 926 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 5.79
3-(3-HYDROXYPHENYL)PROPANOIC ACID MSI2A InSource 3.002 237.1596 [M+H-H2O]+ 40 3.134 1312685 0.818 3-(3-Hydroxyphenyl)propanoic acid 3-(3-hydroxyphenyl)propanoic acid 3-(3-Hydroxyphenyl)propanoic acid HMDB0000375 HMDB C9H10O3 QVWAEZJXDYOKEH-UHFFFAOYSA-N OC(=O)CCC1=CC=CC(O)=C1 702 0.74 780 966 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 2.24
5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONE MSI2A InSource 3.061 178.1229 [M+H]+ 40 1.081 50835980 0.943 5-(Benzylamino)-1,3,4-thiadiazole-2-thiol 5-(benzylamino)-3H-1,3,4-thiadiazole-2-thione 830422 PubChem C9H9N3S2 QWHHWOMUBFYDRB-UHFFFAOYSA-N C1=CC=C(C=C1)CNC2=NNC(=S)S2 499 0.695 984 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzylamines Benzylamines 3.85
MELEZITOSE MSI2A Regular 0.664 522.2023 [M+NH4]+ 20 2.47 678175 0.975 Melezitose (2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol Melezitose HMDB0011730 HMDB C18H32O16 QWIZNVHXZXRPDR-WSCXOGSTSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O 744 0.696 831 932 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides 1.24
L-ALANYL-L-LYSINE MSI2A InSource 1.559 217.1542 [M+H]+ 20 2.146 10364718 0.889 Ala-Lys L-alanyl-L-lysine CHEBI:132403 ChEBI C9H19N3O3 QXRNAOYBCYVZCD-BQBZGAKWSA-N O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](N)C 682 0.677 854 950 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.05
METHYL OLEATE MSI2A Regular 11.839 297.2787 [M+H]+ 40 2.658 3200880 0.964 methyl oleate methyl (9Z)-octadec-9-enoate Methyl oleate LMFA07010965 LipidMaps C19H36O2 QYDYPVFESGNLHU-KHPPLWFESA-N C(CCCCCCCC(=O)OC)=CCCCCCCCC 853 0.681 883 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 11.45
(3R,5R,8R,9S,10S,13R,14S,17R)-17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2A InSource 10.964 371.2794 [M+H-H2O]+ 20 3.861 2051940 0.554 (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (3R,5R,8R,9S,10S,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 44206410 PubChem C27H48O QYIXCDOBOSTCEI-VZNZRSCWSA-N CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 641 0.709 713 960 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.91
6-OXO-OCTADECANOIC ACID MSI2A InSource 11.019 313.2729 [M+H-H2O]+ 20 3.402 1219245 0.823 Lactarinic acid 6-oxo-octadecanoic acid LMFA02000243 LipidMaps C18H34O3 QZLYZQUYIQGGOQ-UHFFFAOYSA-N C(CCCC(O)=O)C(CCCCCCCCCCCC)=O 807 0.799 859 936 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.18
(1S,3R,4R,5R)-1,3,4-TRIHYDROXY-5-{[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}CYCLOHEXANE-1-CARBOXYLIC ACID MSI2A InSource 2.148 252.0868 [M+H]+ 20 0.646 8336172 0.812 3-O-feruloyl-D-quinic acid (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid CHEBI:86388 ChEBI C17H20O9 RAGZUCNPTLULOL-KJJWLSQTSA-N COc1cc(C=CC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)ccc1O 676 0.69 980 985 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Quinic acids and derivatives 2.19
N-(2-FURFURYL)FORMAMIDE MSI2A InSource 2.369 176.0706 [M+H]+ 20 0.081 10039696 0.977 N-Furfurylformamide N-(2-furfuryl)formamide 194461 PubChem C6H7NO2 RAZUCHVCRRKTKX-UHFFFAOYSA-N C1=COC(=C1)CNC=O 270 0.699 968 983 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Heteroaromatic compounds Heteroaromatic compounds 1.76
(E,2S)-2-AMINOHEPTADEC-4-ENE-1,3-DIOL MSI2A InSource 10.081 376.285 [M+H-H2O]+ 40 3.086 2758667 0.993 4-Heptadecene-1,3-diol, 2-amino-, (2S,3R,4E)- (E,2S)-2-aminoheptadec-4-ene-1,3-diol 91746221 PubChem C17H35NO2 RBEJCQPPFCKTRZ-CRUCTFTKSA-N CCCCCCCCCCCC/C=C/C([C@H](CO)N)O 781 0.66 741 878 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 9.14
(3R)-3-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENOYL]OXY-4-(TRIMETHYLAMMONIO)BUTYRATE MSI2A InSource 10.96 427.3608 [M+H]+ 40 2.25 677179 0.955 Arachidonyl-L-carnitine, analytical standard (3R)-3-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]oxy-4-(trimethylammonio)butyrate 136212424 PubChem C27H45NO4 RBFQHRALHSUPIA-JTPUQHSZSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 553 0.67 830 944 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 11.61
12(13)EP-9-KODE MSI2A Regular 9.356 293.2112 [M+H-H2O]+ 40 2.922 254980 0.811 12(13)Ep-9-KODE (10E)-9-oxo-11-(3-pentyloxiran-2-yl)undec-10-enoic acid 12(13)Ep-9-KODE HMDB0013623 HMDB C18H30O4 RCMABBHQYMBYKV-BUHFOSPRSA-N CCCCCC1OC1C=CC(=O)CCCCCCCC(O)=O 660 0.727 817 911 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.37
MG(20:4) MSI2A Regular 11.169 379.2837 [M+H]+ 20 3.845 29437505 0.965 2-Arachidonylglycerol 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate MG(20:4) HMDB0004666 HMDB C23H38O4 RCRCTBLIHCHWDZ-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)OC(CO)CO 599 0.688 673 812 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Endocannabinoids NA Endocannabinoids 11.18
(2R,3R,4S,5S,6R)-2-[3-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 2.559 292.1543 [M+H]+ 40 3.017 15111959 0.943 Junipediol A 8-glucoside (2R,3R,4S,5S,6R)-2-[3-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)propoxy]-6-methylol-tetrahydropyran-3,4,5-triol 45783116 PubChem C16H24O9 REHZVRNVHQFBAF-YLHHEPAUSA-N COC1=C(C=CC(=C1)C(CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 700 0.684 758 843 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 2.66
2,2-BIS(HYDROXYMETHYL)-1-AZABICYCLO[2.2.2]OCTAN-3-ONE MSI2A Regular 3.581 156.1017 [M+H-CH2O]+ 20 2.88 1251364 0.921 2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one CHEBI:94995 ChEBI C9H15NO3 RFBVBRVVOPAAFS-UHFFFAOYSA-N C1CN2CCC1C(=O)C2(CO)CO 291 0.651 525 723 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinuclidines Quinuclidones Quinuclidones 2.66
CAR 10:2 MSI2A Regular 5.386 312.2166 [M]+ 20 2.114 5208905 0.91 CAR 10:2 MDLB:0026213 MS-DIAL LipidBlast C17H30NO4 RFFDJZQBHPFTBX-AVQMFFATNA-O CCC=CCC=CCCC(=O)OC(CC(O)=O)C[N+](C)(C)C 346 0.658 672 999 LipidBlast-Pos 6.16
N-ACETYLGLUTAMIC ACID MSI2A InSource 0.503 204.0881 [M+H]+ 20 1.486 6076174 0.971 N-Acetyl-L-glutamic acid (2S)-2-acetamidoglutaric acid N-acetylglutamic acid 70914 PubChem C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N CC(=O)N[C@@H](CCC(=O)O)C(=O)O 867 0.742 961 992 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.99
SKF 91581 MSI2A InSource 2.768 271.1651 [M+H-CH5N]+ 40 2.092 10848765 0.944 SK&F 91581 CHEBI:8987 ChEBI C8H14N4S RGIDMSNTKAZSFO-UHFFFAOYSA-N CNC(=S)NCCCc1c[nH]cn1 747 0.65 823 896 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazoles 3.06
PHE VAL LYS MSI2A Regular 4.065 393.2497 [M+H]+ 40 1.535 1989432 0.994 Phe Val Lys METLIN:21377 METLIN C20H32N4O4 RGMLUHANLDVMPB-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)C(C)C)C[C]1[CH][CH][CH][CH][CH]1 555 0.738 823 912 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 4.24
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID MSI2A InSource 5.813 424.3056 [M+H-3H2O]+ 20 1.852 343201101 0.981 (3|A,5|A,12|A)-3,12-Dihydroxy-7-oxo-cholan-24-oic Acid (4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid 46783581 PubChem C24H38O5 RHCPKKNRWFXMAT-QHMGNDAISA-N C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 461 0.698 547 968 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 6.32
5-TETRADECYNOIC ACID MSI2A InSource 8.247 302.215 [M+H]+ 20 2.814 5623766 0.977 5-tetradecynoic acid LMFA01030586 LipidMaps C14H24O2 RHOQRBVFJSAQTR-UHFFFAOYSA-N C(O)(=O)CCCC#CCCCCCCCC 832 0.74 811 821 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.64
N-AMIDINO-L-GLUTAMATE MSI2A Regular 0.494 148.0602 [M+H-CH2N2]+ 20 1.219 153976831 0.967 N-Amidino-L-glutamate CHEBI:7246 ChEBI C6H11N3O4 RHVVRMJOHATSPD-VKHMYHEASA-N NC(=N)N[C@@H](CCC(O)=O)C(O)=O 849 0.871 950 997 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.81
NOROXYCODONE MSI2A Regular 4.045 302.1388 [M+H]+ 40 3.833 12777170 0.972 Noroxycodone (1S,5R,13R,17S)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0�,¹�.0�,¹�]octadeca-7(18),8,10-trien-14-one HMDB0041960 HMDB C17H19NO4 RIKMCJUNPCRFMW-ISWURRPUSA-N [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O 962 0.934 969 972 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 4.63
6-[(E)-2,8-DIHYDROXY-5,7-DIMETHYL-NON-5-ENYL]-4-HYDROXY-3-METHYL-PYRAN-2-ONE MSI2A Regular 6.03 275.1634 [M+H-2H2O]+ 20 3.606 2290631 0.5 6-[(E)-2,8-Dihydroxy-5,7-dimethylnon-5-enyl]-4-hydroxy-3-methylpyran-2-one 6-[(E)-2,8-dihydroxy-5,7-dimethyl-non-5-enyl]-4-hydroxy-3-methyl-pyran-2-one 75411942 PubChem C17H26O5 RIQJTEDKQNLJJQ-JXMROGBWSA-N CC1=C(C=C(OC1=O)CC(CC/C(=C/C(C)C(C)O)/C)O)O 406 0.693 605 646 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 5.14
5-B-CHOLESTANE-3A ,7A ,12A-TRIOL MSI2A InSource 10.531 596.4168 [M+H-2H2O]+ 20 2.386 708823 0.875 5-b-Cholestane-3a ,7a ,12a-triol (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecane-5,9,16-triol HMDB0001457 HMDB C27H48O3 RIVQQZVHIVNQFH-XJZYBRFWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C 301 0.65 610 932 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.56
(Z)-7-[(1S,2R,3R,4R)-3-[[N'-(PHENYLCARBAMOYL)HYDRAZINO]METHYL]-7-OXABICYCLO[2.2.1]HEPTAN-2-YL]HEPT-5-ENOIC ACID MSI2A InSource 6.577 303.2316 [M+H-C7H7NO2]+ 40 3.327 335346 0.845 SQ29548 (Z)-7-[(1S,2R,3R,4R)-3-[[N'-(phenylcarbamoyl)hydrazino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid 5311448 PubChem C21H29N3O4 RJNDVCNWVBWHLY-YVUOLYODSA-N C1C[C@@H]2[C@H]([C@H]([C@H]1O2)C/C=CCCCC(=O)O)CNNC(=O)NC3=CC=CC=C3 575 0.65 680 841 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylureas N-phenylureas 5.66
(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE MSI2A InSource 1.054 221.1019 [M+NH4]+ 20 2.246 41902722 0.996 6-O-alpha-D-Glucopyranosyl-D-fructose (3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one 83686 PubChem C12H22O11 RJPPRBMGVWEZRR-WTZPKTTFSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O 667 0.66 775 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.1
1-(3-AMINOPROPYL)-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-2-BENZOFURAN-5-CARBONITRILE MSI2A Regular 5.717 297.1394 [M+H]+ 20 1.848 6402798 0.964 Didemethylcitalopram 1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile HMDB0060472 HMDB C18H17FN2O RKUKMUWCRLRPEJ-UHFFFAOYSA-N NCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1 963 0.928 981 983 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Phenylbutylamines 6.04
(E,3R,5S)-7-[4-(4-FLUOROPHENYL)-6-[(2S)-1-HYDROXYPROPAN-2-YL]-5-(METHOXYMETHYL)-2-PROPAN-2-YLPYRIDIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID MSI2A InSource 5.848 572.6899 [M+H-CH6O2]+ 40 3.813 2527833 0.557 (3R,5S,6E)-3,5-Dihydroxy-7-[2-isopropyl-4-(4-fluorophenyl)-5-(methoxymethyl)-6-[(S)-1-methyl-2-hydroxyethyl]-3-pyridinyl]-6-heptenoic acid (E,3R,5S)-7-[4-(4-fluorophenyl)-6-[(2S)-1-hydroxypropan-2-yl]-5-(methoxymethyl)-2-propan-2-ylpyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid 11754702 PubChem C26H34FNO6 RLSAPOCPFJPPQD-JALIOKTPSA-N C[C@H](CO)C1=NC(=C(C(=C1COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O)C(C)C 578 0.685 702 791 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Phenylpyridines 5.76
2-FORMAMIDO-3-(1H-INDOL-3-YL)PROPIONIC ACID MSI2A Regular 2.01 188.07 [M+H-CH3NO]+ 20 1.511 10043696 0.831 N-Formyltryptophan 2-formamido-3-(1H-indol-3-yl)propionic acid 582651 PubChem C12H12N2O3 RNEMLJPSSOJRHX-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC=O 975 0.975 988 991 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.53
2-HYDROXY-3-(PROPAN-2-YL)BUTANEDIOIC ACID MSI2A Regular 0.514 141.0541 [M+H-2H2O]+ 20 2.917 519728 0.854 3-Isopropylmalic Acid 2-hydroxy-3-(propan-2-yl)butanedioic acid DB04279 DrugBank C7H12O5 RNQHMTFBUSSBJQ-UHFFFAOYSA-N CC(C)C(C(O)C(O)=O)C(O)=O 209 0.665 348 708 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.96
LEUCINE MSI2A Regular 1.615 132.1015 [M+H]+ 20 0.22 511344562 0.98 L-Leucine (2S)-2-amino-4-methylpentanoic acid Leucine HMDB0000687 HMDB C6H13NO2 ROHFNLRQFUQHCH-YFKPBYRVSA-N CC(C)C[C@H](N)C(O)=O 593 0.821 978 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 1.19
5-(1,2-DIMETHYL-4A,5-DIMETHYLOL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID MSI2A InSource 6.753 303.224 [M+H-2H2O]+ 20 4.101 13724263 0.807 5-[4a,5-Bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid 5-(1,2-dimethyl-4a,5-dimethylol-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methyl-valeric acid 14779653 PubChem C20H34O4 RPHNSADJHUEKRG-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CCC=C2CO)CO 758 0.819 793 860 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 6.81
2-AMINO-4-TERT-BUTYL-PHENOL MSI2A Regular 5.064 148.1121 [M+H-H2O]+ 40 3.029 270822 0.924 2-Amino-4-tert-butylphenol 2-amino-4-tert-butyl-phenol 70982 PubChem C10H15NO RPJUVNYXHUCRMG-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(C=C1)O)N 683 0.744 803 851 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 4.73
2-(1-BENZYL-5-METHOXY-2-METHYL-INDOL-3-YL)ETHYLAMINE MSI2A InSource 8.356 178.1231 [M+H]+ 40 1.278 488454 0.858 Benanserin 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)ethylamine 9925 PubChem C19H22N2O RPSOLZRELOLSFM-UHFFFAOYSA-N CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OC)CCN 290 0.697 932 953 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptamines and derivatives 7.69
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6AR,6BS,8AS,14BR)-4-CARBOXY-8A-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-DIHYDROXY-6-METHYL-5-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYOXAN-2-YL]OXY-4,5-DIHYDROXYOXAN-2-YL]OXYCARBONYL-2-HYDROXY-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID MSI2A InSource 5.414 540.3341 [M+H-C10H16O8]+ 40 3.604 230679 0.389 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6Ar,6bS,8aS,14bR)-4-carboxy-8a-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,14bR)-4-carboxy-8a-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 23815381 PubChem C52H80O24 RPWKGRUCXRZSSG-JTABRCNJSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)C)C3CC(CC4)(C)C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O 656 0.744 774 886 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 6.06
DG 18:0_26:6 MSI2A Regular 12.359 742.6363 [M+NH4]+ 20 2.102 405030 1 DG 18:0_26:6 MDLB:0168788 MS-DIAL LipidBlast C47H80O5 RQQBCTJJHDIFEN-PITCKMIJNA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 542 0.651 772 913 LipidBlast-Pos 12.9
(4-CHLORO-5,6-DIMETHYL-PYRIMIDIN-2-YL)AMINE MSI2A Regular 2.044 122.0708 [M+H-HCl]+ 20 0.974 80638800 0.959 4-Chloro-5,6-dimethylpyrimidin-2-amine (4-chloro-5,6-dimethyl-pyrimidin-2-yl)amine 248655 PubChem C6H8ClN3 RRMVDLLCVGZDMH-UHFFFAOYSA-N CC1=C(N=C(N=C1Cl)N)C 644 0.969 971 991 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Halopyrimidines 3.02
2-(2-AMMONIOPROPANOYLAMINO)HEXANOATE MSI2A InSource 1.228 532.2599 [M+H]+ 20 1.132 38802280 0.995 AC1NER3H 2-(2-ammoniopropanoylamino)hexanoate 4621809 PubChem C9H18N2O3 RSIYBPVKRVHPQK-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C(C)[NH3+] 382 0.735 809 926 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.82
5-AMINO-3,4-DIHYDROISOCARBOSTYRIL MSI2A InSource 3.347 173.0709 [M+H-H2O]+ 40 3.294 476230 0.765 5-Amino-3,4-dihydroisoquinolin-1(2H)-one 5-amino-3,4-dihydroisocarbostyril 18369509 PubChem C9H10N2O RTPKPVYTPRJRBY-UHFFFAOYSA-N C1CNC(=O)C2=C1C(=CC=C2)N 767 0.804 804 884 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isoquinolines and derivatives Isoquinolones and derivatives Isoquinolones and derivatives 2.75
(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-1-ACETYL-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-3AH-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC ACID MSI2A Regular 9.92 459.3452 [M+H]+ 40 3.526 315916 0.846 platanic acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethylicosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid CHEBI:65487 ChEBI C29H46O4 RVMPLOSJMIQORE-FUAAEJBOSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@]1(CC[C@@H](C(C)=O)[C@]21[H])C(O)=O 513 0.689 696 855 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Oxosteroids 9.75
12-HYDROXYSTEARIC ACID METHYL ESTER MSI2A InSource 11.777 283.2613 [M+H-H2O]+ 20 3.584 9013504 0.97 Methyl 12-hydroxyoctadecanoate 12-hydroxystearic acid methyl ester 8840 PubChem C19H38O3 RVWOWEQKPMPWMQ-UHFFFAOYSA-N CCCCCCC(CCCCCCCCCCC(=O)OC)O 966 0.926 968 983 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 11.31
L-PROLYL-L-PROLINE MSI2A Regular 1.527 213.1231 [M+H]+ 20 0.956 35715236 0.983 Pro-Pro L-prolyl-L-proline CHEBI:73646 ChEBI C10H16N2O3 RWCOTTLHDJWHRS-YUMQZZPRSA-N OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 728 0.931 975 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.1
SULFAMIC ACID [(1R,2S,6S,9R,11S)-4,4,11-TRIMETHYL-11-METHYLOL-3,5,7,10,12-PENTAOXATRICYCLO[7.3.0.02,6]DODECAN-6-YL]METHYL ESTER MSI2A Regular 3.13 373.1277 [M+NH4]+ 20 2.758 7538471 0.982 R-Hydroxy Topiramate sulfamic acid [(1R,2S,6S,9R,11S)-4,4,11-trimethyl-11-methylol-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl ester 29982171 PubChem C12H21NO9S RWNDWLAEFHRSEG-FBHFSLSBSA-N C[C@@]1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)CO 971 0.866 979 980 NIST17 MSMS Organic compounds Organoheterocyclic compounds Dioxolopyrans NA Dioxolopyrans 2.67
FEXOFENADINE MSI2A InSource 9.035 516.3106 [M+H]+ 40 3.283 77273523 0.969 Fexofenadine 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoic acid Fexofenadine HMDB0005030 HMDB C32H39NO4 RWTNPBWLLIMQHL-UHFFFAOYSA-N CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 881 0.85 903 937 MONA Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 9.53
(25R)-CHOLEST-5-ENE-3BETA,7ALPHA,26-TRIOL MSI2A Regular 9.892 401.3417 [M+H-H2O]+ 40 3.136 2919158 0.872 (25R)-7alpha,26-dihydroxycholesterol (25R)-cholest-5-ene-3beta,7alpha,26-triol CHEBI:76592 ChEBI C27H46O3 RXMHNAKZMGJANZ-GNENNHQYSA-N C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 959 0.91 962 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 10.25
(2S,3R,4S,5S)-4-AZANYL-2-[6-(DIMETHYLAMINO)PURIN-9-YL]-5-(HYDROXYMETHYL)OXOLAN-3-OL MSI2A Regular 3.344 164.0931 [M+H-C5H9NO3]+ 80 2.97 8140770 0.962 (2S,3R,4S,5S)-4-Amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol (2S,3R,4S,5S)-4-azanyl-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol 1265900 PubChem C12H18N6O3 RYSMHWILUNYBFW-MJYNKWILSA-N CN(C)C1=NC=NC2=C1N=CN2[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O 937 0.899 951 972 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Purine 3'-deoxyribonucleosides 2.51
CAFFEINE MSI2A Regular 3.137 195.0877 [M+H]+ 40 2.768 13089144 0.942 Caffeine 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Caffeine HMDB0001847 HMDB C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N CN1C=NC2=C1C(=O)N(C)C(=O)N2C 847 0.846 894 968 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.32
(2-AMINO-3,6-DIMETHYL-PHENYL)AMINE MSI2A InSource 3.015 166.0862 [M+H-NH3]+ 40 2.992 289579 0.881 3,6-Dimethylbenzene-1,2-diamine (2-amino-3,6-dimethyl-phenyl)amine 3776987 PubChem C8H12N2 RZBWGEXTRWUGBV-UHFFFAOYSA-N CC1=C(C(=C(C=C1)C)N)N 679 0.705 786 848 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Xylenes p-Xylenes 3.64
2,5,7,8-TETRAMETHYL-2-[(3E,7E)-4,8,12-TRIMETHYLTRIDECA-3,7,11-TRIENYL]CHROMAN-6-OL MSI2A Regular 12.467 165.091 [M+H-C19H32]+ 40 2.652 6764806 0.967 DL-alpha-Tocotrienol 2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol 6538275 PubChem C29H44O2 RZFHLOLGZPDCHJ-KTWAZNHYSA-N CC1=C(C2=C(CCC(O2)(C)CC/C=C(C)/CC/C=C(C)/CCC=C(C)C)C(=C1O)C)C 948 0.889 956 962 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Vitamin E compounds 12.03
12-HYDROXYJASMONIC ACID MSI2A Regular 2.139 209.1169 [M+H-H2O]+ 20 2.954 71004246 0.922 12-hydroxyjasmonic acid {(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid 12-hydroxyjasmonic acid LMFA02020011 LipidMaps C12H18O4 RZGFUGXQKMEMOO-BSANDHCLSA-N C([C@H]1C(=O)CC[C@@H]1CC(=O)O)/C=CCCO 959 0.97 969 976 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 2.54
2,3-DIHYDROXYPROPYL (9Z)-OCTADEC-9-ENOATE MSI2A Regular 11.796 357.2997 [M+H]+ 20 3.187 377786823 0.981 Monooleoylglycerol 2,3-dihydroxypropyl (9Z)-octadec-9-enoate HMDB0094684 HMDB C21H40O4 RZRNAYUHWVFMIP-KTKRTIGZSA-N [H]C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCC(O)CO 962 0.909 967 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 11.15
ADRENOSTERONE MSI2A Regular 5.706 301.1799 [M+H]+ 40 3.735 2412635 0.878 Adrenosterone (1S,2R,10S,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-ene-5,14,17-trione HMDB0006772 HMDB C19H24O3 RZRPTBIGEANTGU-IRIMSJTPSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 525 0.667 672 858 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 6.27
6-OCTYLTETRAHYDROPYRAN-2-ONE MSI2A Regular 8.729 213.1849 [M+H]+ 20 3.157 7289935 0.954 6-Octyltetrahydro-2H-pyran-2-one 6-octyltetrahydropyran-2-one 110977 PubChem C13H24O2 RZZLMGATMUAJPX-UHFFFAOYSA-N CCCCCCCCC1CCCC(=O)O1 775 0.762 832 941 MONA Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 8.32
(2R,6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-HYDROXY-3-KETO-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-2-METHYL-ENANTHIC ACID MSI2A Regular 9.235 413.3048 [M+H-H2O]+ 40 3.223 266875 0.843 Cholest-4-en-26-oic acid, 7alpha-hydroxy-3-oxo (2R,6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid 91746147 PubChem C27H42O4 SATGKQGFUDXGAX-SLTBQWEQSA-N C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C 528 0.707 746 826 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 9.32
1-METHYL-9H-PYRIDO[3,4-B]INDOL-7-OL MSI2A Regular 4.379 199.0866 [M+H]+ 80 3.217 376005 0.561 Harmol 1-methyl-9H-pyrido[3,4-b]indol-7-ol HMDB0034217 HMDB C12H10N2O SATMZMMKDDTOSQ-UHFFFAOYSA-N CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1 519 0.711 754 818 NIST17 MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 4.61
N-METHYL-L-PHENYLALANINE MSI2A Regular 2.017 180.1016 [M+H]+ 20 0.679 2356128 0.908 N-methyl-L-phenylalanine N-methyl-L-phenylalanine CHEBI:43980 ChEBI C10H13NO2 SCIFESDRCALIIM-VIFPVBQESA-N CN[C@@H](Cc1ccccc1)C(O)=O 695 0.824 971 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 2.86
CICLOPIROX MSI2A InSource 4.458 324.2169 [M+H]+ 40 3.543 3137208 0.775 Ciclopirox 6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one Ciclopirox HMDB0015319 HMDB C12H17NO2 SCKYRAXSEDYPSA-UHFFFAOYSA-N CC1=CC(=O)N(O)C(=C1)C1CCCCC1 716 0.673 765 832 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Pyridinones 5.32
(E)-6-HYDROXYOCTADEC-4-ENOIC ACID MSI2A Regular 8.637 263.2364 [M+H-2H2O]+ 20 3.571 1372858 0.988 (E)-6-Hydroxyoctadec-4-enoic acid (E)-6-hydroxyoctadec-4-enoic acid 51136456 PubChem C18H34O3 SCZSILIHRULXII-NTCAYCPXSA-N CCCCCCCCCCCCC(/C=C/CCC(=O)O)O 941 0.856 942 965 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 9.57
1-(CARBOXYMETHYL)CYCLOHEXANECARBOXYLIC ACID MSI2A InSource 2.623 253.0928 [M+H]+ 20 1.781 1221349 0.897 1-Carboxycyclohexaneacetic Acid 1-(carboxymethyl)cyclohexanecarboxylic acid 260003 PubChem C9H14O4 SDAXMMUAZRUWNL-UHFFFAOYSA-N C1CCC(CC1)(CC(=O)O)C(=O)O 515 0.684 646 830 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 2.47
3-(4-TERT-BUTYLPHENYL)-2-METHYLPROPANAL MSI2A InSource 6.228 488.2798 [M+H-H2O]+ 40 2.837 150716300 0.971 Lilial 3-(4-tert-butylphenyl)-2-methylpropanal 228987 PubChem C14H20O SDQFDHOLCGWZPU-UHFFFAOYSA-N CC(CC1=CC=C(C=C1)C(C)(C)C)C=O 849 0.727 875 951 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 7.04
2,2,5,7,8-PENTAMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-6-OL MSI2A Regular 6.864 165.0909 [M+H-C4H8]+ 40 2.949 173479 0.783 3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-ol 2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-ol HMDB0040217 HMDB C14H20O2 SEBPXHSZHLFWRL-UHFFFAOYSA-N CC1=C(O)C(C)=C2CCC(C)(C)OC2=C1C 832 0.763 856 952 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 2,2-dimethyl-1-benzopyrans 7.16
2-[(2S)-5,5-DIMETHYLMORPHOLIN-2-YL]ACETIC ACID MSI2A Regular 1.872 138.0912 [M+H-2H2O]+ 40 2.878 520136 0.822 SCH-50911 free base 2-[(2S)-5,5-dimethylmorpholin-2-yl]acetic acid 5311429 PubChem C8H15NO3 SEYCKMQSPUVYEF-LURJTMIESA-N CC1(CO[C@H](CN1)CC(=O)O)C 387 0.654 657 770 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Morpholines 2.04
VITEXIN MSI2A Regular 2.494 433.1128 [M+H]+ 40 4.019 2245803 0.98 vitexin (1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol Vitexin CHEBI:16954 ChEBI C21H20O10 SGEWCQFRYRRZDC-VPRICQMDSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 944 0.905 954 975 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 3.18
(5E)-4,7,8-TRIHYDROXY-2-(2-HYDROXYPENTYL)-9,9-DIMETHYL-3,4,7,8-TETRAHYDRO-2H-OXECIN-10-ONE MSI2A InSource 5.547 444.2955 [M+H-H2O]+ 40 3.013 5406713 0.953 (5E)-4,7,8-Trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one (5E)-4,7,8-trihydroxy-2-(2-hydroxypentyl)-9,9-dimethyl-3,4,7,8-tetrahydro-2H-oxecin-10-one 56773907 PubChem C16H28O6 SGGHIPLOACRCAZ-VOTSOKGWSA-N CCCC(CC1CC(/C=C/C(C(C(C(=O)O1)(C)C)O)O)O)O 780 0.775 821 926 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxocins Oxocins 4.94
ACETIC ACID [(2R,3R,4R,5S,6S)-3,4,6-TRIACETYLOXY-5-HYDROXY-2-OXANYL]METHYL ESTER MSI2A Regular 1.895 109.028 [M+H-C8H16O8]+ 20 1.152 777187 0.931 1,3,4,6-Tetra-O-acetyl-beta-d-mannopyranose acetic acid [(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-hydroxy-2-oxanyl]methyl ester 7269409 PubChem C14H20O10 SHBHJRVMGYVXKK-XVIXHAIJSA-N CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(=O)C)O)OC(=O)C)OC(=O)C 585 0.676 967 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Tetracarboxylic acids and derivatives 2.67
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE MSI2A InSource 5.565 335.1832 [M+H]+ 40 3.292 238882 0.661 4-(3,12,14-Trihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One 4-[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]-2,5-dihydrofuran-2-one DB03671 DrugBank C23H34O5 SHIBSTMRCDJXLN-KCZCNTNESA-N [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)C1=CC(=O)OC1 851 0.803 874 950 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Cardenolides and derivatives 6.14
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-DIMETHYLHEXYL]-3,5-DIHYDROXY-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE MSI2A Regular 9.931 419.3525 [M+H]+ 40 3.077 798405 0.773 Yakkasterone (3S,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one 159461 PubChem C27H46O3 SJZZRXMQSAXCFD-ZCBMJONGSA-N C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C 579 0.728 795 831 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.78
(2R,3S,4R,5S)-HEXANE-1,2,3,4,5-PENTOL MSI2A Regular 1.275 113.0596 [M+H-3H2O]+ 20 2.319 275093 0.952 Fucitol (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol DB03815 DrugBank C6H14O5 SKCKOFZKJLZSFA-KCDKBNATSA-N [H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO 383 0.7 553 980 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexoses 1.05
~{N}-(4-FORMYLPHENYL)ACETAMIDE MSI2A Regular 3.53 164.0703 [M+H]+ 20 0.753 9030212 0.97 4-Acetamidobenzaldehyde ~{N}-(4-formylphenyl)acetamide 73942 PubChem C9H9NO2 SKLUWKYNZNXSLX-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)C=O 213 0.707 764 790 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 2.62
(1R,6R)-6-BENZYLCYCLOHEX-3-ENE-1-CARBOXYLIC ACID MSI2A InSource 6.734 159.1168 [M+H-CH2O2]+ 40 2.323 484648 0.583 (1R,6R)-6-Benzylcyclohex-3-enecarboxylic acid (1R,6R)-6-benzylcyclohex-3-ene-1-carboxylic acid 824006 PubChem C14H16O2 SLIBOSUXKGDWRP-CHWSQXEVSA-N C1C=CC[C@H]([C@H]1CC2=CC=CC=C2)C(=O)O 830 0.653 890 956 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 5.74
(2S,4AR,6R,7R,7AS)-6-(6-AMINO-9H-PURIN-9-YL)-7-HYDROXY-2-SULFANYLTETRAHYDRO-2H,4H-2LAMBDA(5)-FURO[3,2-D][1,3,2]DIOXAPHOSPHININ-2-ONE MSI2A Regular 1.419 136.0615 [M+H-C5H7O5PS]+ 40 1.971 315408 0.943 (Sp)-cAMPS (2S,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-7-hydroxy-2-sulfanyltetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-2-one CHEBI:84615 ChEBI C10H12N5O5PS SMPNJFHAPJOHPP-LHKKBNDGSA-N Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2CO[P@@](S)(=O)O[C@H]2[C@H]1O 769 0.803 899 985 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Nucleoside and nucleotide analogues 3',5'-cyclic purine nucleoside phosphorothioates 3',5'-cyclic purine nucleoside phosphorothioates 1.71
(2S,3S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-3-METHYLPENTANOIC ACID MSI2A Regular 0.81 261.1443 [M+H]+ 20 1.757 7754965 0.938 Glutamylisoleucine (2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanoic acid HMDB0028822 HMDB C11H20N2O5 SNFUTDLOCQQRQD-ZKWXMUAHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 985 0.919 987 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.55
(2-{[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A InSource 11.281 481.3486 [M+H]+ 40 2.058 1670528 0.933 1,2-dioleoyl-sn-glycero-3-phosphocholine (2-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0062690 HMDB C44H84NO8P SNKAWJBJQDLSFF-NVKMUCNASA-N CCCCCCCCC=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 942 0.794 957 967 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.27
1-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-2-(METHYLAMINO)PROPAN-1-ONE MSI2A Regular 4.707 190.0858 [M+H-CH4O2]+ 20 2.02 1669366 0.986 1-(6-methoxy-3,4-methylenedioxyphenyl)-2-methylaminopropan-1-one 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one 132988636 PubChem C12H15NO4 SONSUHOOEIVPFR-UHFFFAOYSA-N CC(C(=O)C1=CC2=C(C=C1OC)OCO2)NC 361 0.657 645 977 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 4.16
1-METHYLINDAZOLE-4-CARBALDEHYDE MSI2A InSource 4.633 221.0744 [M+H]+ 40 2.592 565634 0.887 1-Methyl-1H-indazole-4-carbaldehyde 1-methylindazole-4-carbaldehyde 37818471 PubChem C9H8N2O SONWSIAHVBTXPB-UHFFFAOYSA-N CN1C2=CC=CC(=C2C=N1)C=O 726 0.671 807 888 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrazoles Indazoles Indazoles 3.75
[2-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYL]OXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2A InSource 10.14 494.3243 [M+H]+ 40 1.904 2110143 0.969 [2-Hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate 11988421 PubChem C26H50NO7P SPJFYYJXNPEZDW-UTJQPWESSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O 969 0.799 978 993 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Lysophosphatidylcholines 9.19
4-(2-METHYL-1H-IMIDAZOL-1-YL)-2,2-DIPHENYLBUTANAMIDE MSI2A InSource 7.385 480.2121 [M+H-C4H6N2]+ 40 3.032 38115652 0.982 Imidafenacin 4-(2-methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide DB09262 DrugBank C20H21N3O SQKXYSGRELMAAU-UHFFFAOYSA-N CC1=NC=CN1CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1 604 0.73 735 925 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 7.89
(25S)-3-OXOCHOLEST-7-EN-26-OIC ACID MSI2A Regular 10.088 415.3211 [M+H]+ 40 3.563 1720621 0.847 (25S)-Delta(7)-dafachronic acid (25S)-3-oxocholest-7-en-26-oic acid LMST04030222 LipidMaps C27H42O3 SQTAVUCHOVVOFD-OBRBSRNPSA-N C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2(CC(C1)=O)[H])(CC[C@@]4([C@@H](CCC[C@@H](C(O)=O)C)C)[H])[H])C)[H])C 824 0.83 865 947 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Bile acids, alcohols and derivatives 10.28
(1R,2S,5E,9E,12S)-12-ISOPROPYL-1,5,9-TRIMETHYL-15-OXABICYCLO[10.2.1]PENTADECA-5,9-DIEN-2-OL MSI2A Regular 9.695 289.252 [M+H-H2O]+ 20 3.517 9789528 0.994 Incensole (1R,2S,5E,9E,12S)-12-isopropyl-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol 44583885 PubChem C20H34O2 SSBZLMMXFQMHDP-REDNKFHQSA-N C/C/1=CCC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)O)C)C(C)C)/C 961 0.937 945 947 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 9.32
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 11.576 313.2739 [M+H]+ 40 2.464 165197 0.981 PE(18:2(9Z,12Z)/18:2(9Z,12Z)) (2-aminoethoxy)[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid HMDB0009093 HMDB C41H74NO8P SSCDRSKJTAQNNB-DWEQTYCFSA-N [H][C@@](COC(=O)CCCCCCCC=C/CC=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CCCCC 680 0.653 733 879 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 11
1-(2-HYDROXYETHYL)-2,2,6,6-TETRAMETHYL-PIPERIDIN-4-OL MSI2A InSource 3.413 202.179 [M+H]+ 40 2.645 12055966 0.964 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine 1-(2-hydroxyethyl)-2,2,6,6-tetramethyl-piperidin-4-ol 104301 PubChem C11H23NO2 STEYNUVPFMIUOY-UHFFFAOYSA-N CC1(CC(CC(N1CCO)(C)C)O)C 775 0.833 897 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 4.27
4-KETO-4-[(3-KETO-1,5-DIMETHYL-2-PHENYL-3-PYRAZOLIN-4-YL)AMINO]BUTYRIC ACID MSI2A InSource 3.578 197.1285 [M+H]+ 40 1.818 562083 0.839 4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid 4-keto-4-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)amino]butyric acid 216876 PubChem C15H17N3O4 STFOYVGOXBPLTJ-UHFFFAOYSA-N CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCC(=O)O 363 0.691 684 731 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles 3.96
2-[[4-OXIDANYL-1,1-BIS(OXIDANYLIDENE)THIOLAN-3-YL]AMINO]ETHANOIC ACID MSI2A InSource 1.388 126.0914 [M+H]+ 40 2.491 65150 0.656 (4-Hydroxy-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-acetic acid 2-[[4-oxidanyl-1,1-bis(oxidanylidene)thiolan-3-yl]amino]ethanoic acid 2772235 PubChem C6H11NO5S STVZCHIOQLIKAY-UHFFFAOYSA-N C1C(C(CS1(=O)=O)O)NCC(=O)O 378 0.658 693 962 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.14
5-(2,5-DIHYDROXYHEXYL)TETRAHYDROFURAN-2-ONE MSI2A InSource 1.949 306.1357 [M+H-2H2O]+ 20 2.648 1551844 0.918 5-(2,5-Dihydroxyhexyl)oxolan-2-one 5-(2,5-dihydroxyhexyl)tetrahydrofuran-2-one 60208832 PubChem C10H18O4 STXXJRAORSDCEP-UHFFFAOYSA-N CC(CCC(CC1CCC(=O)O1)O)O 507 0.756 747 963 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 2.82
3-(3-KETO-2-METHYL-2,5,6,7,8,8A-HEXAHYDRO-1H-NAPHTHALEN-1-YL)PROPIONIC ACID MSI2A Regular 4.312 237.1479 [M+H]+ 20 3.441 1422497 0.812 3-(2-Methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propanoic acid 3-(3-keto-2-methyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl)propionic acid 102571644 PubChem C14H20O3 SURAKSVUYKMLLE-UHFFFAOYSA-N CC1C(C2CCCCC2=CC1=O)CCC(=O)O 660 0.682 709 778 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 5.19
5-(HYDROXYMETHYL)-4-(METHOXYMETHYL)-2-METHYLPYRIDIN-3-OL MSI2A Regular 2.278 184.0968 [M+H]+ 40 2.904 6684663 0.966 Ginkgotoxin 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol HMDB0029455 HMDB C9H13NO3 SVINQHQHARVZFF-UHFFFAOYSA-N COCC1=C(CO)C=NC(C)=C1O 704 0.719 787 868 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridoxines Pyridoxines 2.94
(4S)-4-HYDROXY-3,5,5-TRIMETHYL-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBUT-1-ENYL]CYCLOHEX-2-EN-1-ONE MSI2A Regular 3.985 207.1373 [M+H-C6H12O6]+ 20 3.135 2446596 0.814 (4S)-4-Hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 23757167 PubChem C19H30O8 SWYRVCGNMNAFEK-CLCVOTHJSA-N CC1=CC(=O)CC([C@]1(/C=C/C(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C 963 0.944 967 982 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 4.55
(3S,5R,8S,9S,10S,13S,14S,17R)-17-GLYCOLOYL-3,17-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,12,14,15,16-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-11-ONE MSI2A InSource 5.086 383.2424 [M+H]+ 20 2.671 8440901 0.971 5|A-Pregnan-3|A,17|A,21-triol-11,20-dione (3S,5R,8S,9S,10S,13S,14S,17R)-17-glycoloyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one 71752446 PubChem C21H32O5 SYGWGHVTLUBCEM-KDFRZGAJSA-N C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 569 0.788 745 804 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 5.61
N'-BENZYLACETAMIDINE MSI2A InSource 3.44 178.1226 [M+H]+ 40 1.1 791101 0.972 n-benzylacetamidine N'-benzylacetamidine 445678 PubChem C9H12N2 TVGAZFIPLVKCJM-UHFFFAOYSA-N CC(=NCC1=CC=CC=C1)N 638 0.714 992 998 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 3.54
(5Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-(3-OXODECYL)CYCLOPENTYL]HEPT-5-ENOIC ACID MSI2A InSource 7.142 491.2982 [M+H-H2O]+ 40 3.462 412573 0.847 Unoprostone (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid DB06826 DrugBank C22H38O5 TVHAZVBUYQMHBC-SNHXEXRGSA-N CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O 608 0.695 713 894 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 7.18
1,4A,7-TRIMETHYL-7-VINYL-3,4,6,8,8A,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID MSI2A InSource 9.307 417.2613 [2M+H]+ 40 3.632 392184 0.423 7-Ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 1,4a,7-trimethyl-7-vinyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 14239484 PubChem C20H30O2 TVHDZSRRHQKNEZ-UHFFFAOYSA-N CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O 770 0.739 792 918 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.6
L-ISOLEUCYL-L-SERINE MSI2A Regular 1.658 219.1339 [M+H]+ 20 0.646 1623210 0.89 Ile-Ser L-isoleucyl-L-serine CHEBI:74078 ChEBI C9H18N2O4 TWVKGYNQQAUNRN-ACZMJKKPSA-N CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(O)=O 525 0.806 957 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.45
1,4-DIHYDROXY-1,4-DIMETHYL-7-(PROPAN-2-YLIDENE)-DECAHYDROAZULEN-6-ONE MSI2A InSource 6.048 163.1112 [M+H]+ 20 2.838 669223 0.766 Zedoarondiol 1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one HMDB0036448 HMDB C15H24O3 TXIKNNOOLCGADE-UHFFFAOYSA-N CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O 556 0.659 790 893 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Guaianes 5.88
L-TRYPTOPHYL-L-TYROSINE MSI2A Regular 3.401 368.1607 [M+H]+ 40 3.448 283722 0.663 Trp-Tyr L-tryptophyl-L-tyrosine CHEBI:74878 ChEBI C20H21N3O4 TYYLDKGBCJGJGW-WMZOPIPTSA-N N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O 494 0.676 726 876 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 3.68
13Z-DOCOSENAMIDE MSI2A Regular 12.813 338.341 [M+H]+ 20 3.671 4809773 0.948 13Z-docosenamide 13Z-Docosenamide CHEBI:142245 ChEBI C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N O=C(N)CCCCCCCCCCC/C=CCCCCCCCC 710 0.884 790 866 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides 12.87
7-[3,5-DIHYDROXY-2-[(E)-3-HYDROXYOCT-1-ENYL]CYCLOPENTYL]-3-METHOXY-ENANTHIC ACID MSI2A InSource 6.553 525.2795 [M+H-H2O]+ 40 3.468 271627 0.493 3-Methoxyprostaglandin F1.alpha. 7-[3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]-3-methoxy-enanthic acid 91746208 PubChem C21H38O6 UBKBNBIEPZZFBF-VAWYXSNFSA-N CCCCCC(/C=C/C1C(CC(C1CCCCC(CC(=O)O)OC)O)O)O 702 0.738 773 939 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.3
(1-CYCLOBUTYL-4-PIPERIDYL)AMINE MSI2A InSource 2.746 194.1653 [M+H-NH3]+ 40 2.728 2654428 0.866 1-cyclobutylpiperidin-4-amine (1-cyclobutyl-4-piperidyl)amine 39869069 PubChem C9H18N2 UBNBYBKLFIIGJX-UHFFFAOYSA-N C1CC(C1)N2CCC(CC2)N 808 0.731 827 911 NIST17 MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 3.7
(1S,3R,5S,8R,9S,10S,13S,14S)-1,10,13-TRIMETHYL-3-OXIDANYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A Regular 7.566 287.2355 [M+H-H2O]+ 20 3.584 758329 0.997 UNII-7KAL9E4S8D (1S,3R,5S,8R,9S,10S,13S,14S)-1,10,13-trimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 12133280 PubChem C20H32O2 UBSQZFBBZMBPFF-XHSSWRBBSA-N C[C@H]1C[C@H](C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C)O 804 0.831 833 905 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.17
N-(2,4-DIMETHYL-3-NITRO-PHENYL)ACETAMIDE MSI2A InSource 4.146 180.1018 [M+H]+ 40 2.366 105813607 0.967 N-(2,4-Dimethyl-3-nitrophenyl)acetamide N-(2,4-dimethyl-3-nitro-phenyl)acetamide 170166 PubChem C10H12N2O3 UCPGMSZAKZKWRS-UHFFFAOYSA-N CC1=C(C(=C(C=C1)NC(=O)C)C)[N+](=O)[O-] 921 0.837 921 927 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 3.32
4-KETOPIMELIC ACID MSI2A Regular 1.586 111.0436 [M+H-CH4O3]+ 20 1.775 859694 0.971 4-Oxoheptanedioic acid 4-ketopimelic acid 95084 PubChem C7H10O5 UDDSEESQRGPVIL-UHFFFAOYSA-N C(CC(=O)O)C(=O)CCC(=O)O 521 0.796 897 999 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 0.8
SKIMMIN MSI2A InSource 2.26 194.1176 [M+H]+ 40 2.533 304120 0.943 Skimmin FDB000962 FoodDB C15H16O8 UFGDFIAXYIEIOQ-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2)C(O)C(O)C1O 790 0.704 866 951 NIST20 HighRes MSMS NA NA NA NA NA 2.72
JUNIPERIC ACID MSI2A Regular 7.443 237.2206 [M+H-2H2O]+ 20 3.308 7179098 1 16-Hydroxy hexadecanoic acid 16-hydroxyhexadecanoic acid Juniperic acid HMDB0006294 HMDB C16H32O3 UGAGPNKCDRTDHP-UHFFFAOYSA-N OCCCCCCCCCCCCCCCC(O)=O 951 0.941 956 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.13
GABAPENTIN MSI2A Regular 3.205 172.1328 [M+H]+ 20 1.63 784958515 0.974 Gabapentin 2-[1-(aminomethyl)cyclohexyl]acetic acid Gabapentin HMDB0005015 HMDB C9H17NO2 UGJMXCAKCUNAIE-UHFFFAOYSA-N NCC1(CC(O)=O)CCCCC1 980 0.958 989 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 2.75
4-METHYLBENZAMIDE MSI2A Regular 3.073 136.0757 [M+H]+ 40 1.746 519732 0.933 4-Methylbenzamide 4-methylbenzamide 69274 PubChem C8H9NO UHBGYFCCKRAEHA-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)N 741 0.763 905 936 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 2.71
PENTADECANOYL-EA MSI2A Regular 10.498 286.2735 [M+H]+ 20 1.789 3303663 0.992 Pentadecanoyl-EA N-(Pentadecanoyl)-ethanolamine Pentadecanoyl-EA LMFA08040045 LipidMaps C17H35NO2 UHPXXKLAACDXGS-UHFFFAOYSA-N C(C(NCCO)=O)CCCCCCCCCCCCC 896 0.905 914 926 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 10.36
2-AMINOINDANE-2-CARBOXYLIC ACID MSI2A Regular 2.148 132.0808 [M+H-CH2O2]+ 40 2.878 655487 0.769 2-Amino-2-indancarboxylic acid 2-aminoindane-2-carboxylic acid 250936 PubChem C10H11NO2 UHQFXIWMAQOCAN-UHFFFAOYSA-N C1C2=CC=CC=C2CC1(C(=O)O)N 885 0.792 923 962 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.49
METHYL (5Z,9Z,12Z)-OCTADECA-5,9,12-TRIENOATE MSI2A Regular 10.847 293.2478 [M+H]+ 20 3.239 1748978 0.978 Methyl 5,9,12-octadecatrienoate methyl (5Z,9Z,12Z)-octadeca-5,9,12-trienoate 35027731 PubChem C19H32O2 UHRQLTPSFITDRF-BYKHLRFOSA-N CCCCC/C=CC/C=CCC/C=CCCCC(=O)OC 491 0.655 624 892 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11.05
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL OCTADECANOATE MSI2A InSource 12.365 402.3387 [M+H-H2O]+ 20 2.995 1094093 1 DG(18:0/18:0/0:0) (2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate HMDB0007158 HMDB C39H76O5 UHUSDOQQWJGJQS-QNGWXLTQSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC 897 0.684 917 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 13.11
3,12-DIHYDROXY-4,6A,6B,11,12,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,11,12A,14,14A-TETRADECAHYDROPICENE-4,8A-DICARBOXYLIC ACID MSI2A InSource 7.945 534.3788 [M+H-CH4O3]+ 40 3.874 2287488 0.987 Ilexgenina 3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 13857524 PubChem C30H46O6 UIEGOKVPCRANSU-UHFFFAOYSA-N CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)O 807 0.808 833 935 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 8.28
2-(1-METHYL-1H-IMIDAZOL-5-YL)ACETIC ACID MSI2A InSource 1.635 239.139 [M+H]+ 40 1.451 7925267 0.821 Pi-Methylimidazoleacetic acid 2-(1-methyl-1H-imidazol-5-yl)acetic acid HMDB0004988 HMDB C6H8N2O2 UJCGYTCAMOHYCG-UHFFFAOYSA-N CN1C=NC=C1CC(O)=O 835 0.934 958 995 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 1.33
2-[4-(2-HYDROXY-2-METHYLPROPYL)PHENYL]PROPANOIC ACID MSI2A InSource 3.7 240.1593 [M+H-H2O]+ 20 1.173 9793603 0.98 2-Hydroxyibuprofen 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid HMDB0060920 HMDB C13H18O3 UJHKVYPPCJBOSG-UHFFFAOYSA-N CC(C(O)=O)C1=CC=C(CC(C)(C)O)C=C1 519 0.927 667 984 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 4.31
3-AZANIUMYL-3-PHENYLPROPANOATE MSI2A Regular 1.864 107.0487 [M+H-C2H5NO]+ 20 0.793 1066453 0.978 3-ammonio-3-phenylpropanoate 3-azaniumyl-3-phenylpropanoate CHEBI:68527 ChEBI C9H11NO2 UJOYFRCOTPUKAK-UHFFFAOYSA-N [NH3+]C(CC([O-])=O)c1ccccc1 823 0.968 964 985 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives 1.86
(2S)-1-[(2S)-2-AMINO-3-CARBOXYPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2A Regular 0.502 231.0972 [M+H]+ 20 1.838 19990264 0.905 Aspartyl-L-proline (2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid HMDB0002335 HMDB C9H14N2O5 UKGGPJNBONZZCM-WDSKDSINSA-N N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O 947 0.903 963 970 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.85
(2S,3S,9R,13R,14S,16R)-17-[(1R)-1,2-DIHYDROXY-1,5-DIMETHYL-HEX-4-ENYL]-2,16-DIHYDROXY-4,4,9,13,14-PENTAMETHYL-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-1,2,3,7,8,10,12,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONE MSI2A Regular 5.923 487.3401 [M+H-C6H12O6]+ 20 4.675 2260568 0.639 (2S,3S,9R,13R,14S,16R)-17-[(2R)-2,3-Dihydroxy-6-methylhept-5-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one (2S,3S,9R,13R,14S,16R)-17-[(1R)-1,2-dihydroxy-1,5-dimethyl-hex-4-enyl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one 45783037 PubChem C36H58O11 UKJMISFXPQGTPF-KHKRMJPISA-N CC(=CCC([C@@](C)(C1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4C3C[C@@H]([C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C)O)O)O)C 498 0.657 623 780 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 6.31
(9Z,12Z)-8-HYDROXYOCTADECA-9,12-DIENOIC ACID MSI2A Regular 9.771 279.231 [M+H-H2O]+ 20 3.375 472833 0.709 8-Hydroxylinoleic acid (9Z,12Z)-8-hydroxyoctadeca-9,12-dienoic acid 6438937 PubChem C18H32O3 UKRXAPMQXXXXTD-BKIWZHBDSA-N CCCCC/C=CC/C=CC(CCCCCCC(=O)O)O 675 0.781 817 903 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.06
TANGERETIN MSI2A Regular 7.431 373.1285 [M+H]+ 40 3.676 851765 0.855 Tangeritin 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one Tangeretin HMDB0030539 HMDB C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 690 0.807 836 869 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 8-O-methylated flavonoids 7.42
CHAPS MSI2A Regular 7.073 448.3418 [M+H-C5H13SO3N]+ 20 0.102 78628862 0.983 CHAPS CHEBI:1418 ChEBI C32H58N2O7S UMCMPZBLKLEWAF-BCTGSCMUSA-N C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 332 0.765 851 852 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 7.23
N-OLEOYL LEUCINE MSI2A Regular 11.181 396.3463 [M+H]+ 20 1.019 2920726 0.954 N-oleoyl leucine N-(9Z-octadecenoyl)-leucine N-oleoyl leucine LMFA08020116 LipidMaps C24H45NO3 UMOAAMQGRRCHPA-GJCOWUBNSA-N C(C(C)C)[C@@](C(O)=O)(NC(=O)CCCCCCC/C=CCCCCCCCC)[H] 750 0.784 849 870 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Leucine and derivatives 11.78
3,5-DIMETHYL 2,6-DIMETHYL-4-(2-NITROPHENYL)PYRIDINE-3,5-DICARBOXYLATE MSI2A InSource 5.499 364.0948 [M+H-CH3NO2]+ 40 3.23 12910340 0.963 dehydronifedipine 3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate HMDB0061041 HMDB C17H16N2O6 UMQHJQGNGLQJPF-UHFFFAOYSA-N COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OC)=C(C)N=C1C 691 0.762 777 849 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Phenylpyridines 5.55
ETRE(5Z, 8Z, 11Z) MSI2A InSource 11.621 363.2869 [M+H-H2O]+ 20 3.672 1601006 0.918 5,8,11-Eicosatrienoic acid (5Z,8Z,11Z)-icosa-5,8,11-trienoic acid ETrE(5Z, 8Z, 11Z) HMDB0010378 HMDB C20H34O2 UNSRRHDPHVZAHH-YOILPLPUSA-N CCCCCCCCC=C/CC=C/CC=C/CCCC(O)=O 652 0.693 740 864 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.36
(1R,5R)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-ONE MSI2A Regular 2.07 138.0913 [M+H-H2O]+ 40 2.736 282851 0.913 6-Hydroxytropinone (1R,5R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one 51346151 PubChem C8H13NO2 UOHSTKWPZWFYTF-LSBSRIOGSA-N CN1[C@@H]2CC([C@H]1CC(=O)C2)O 348 0.65 734 832 NIST17 MSMS Organic compounds Alkaloids and derivatives Tropane alkaloids NA Tropane alkaloids 2.65
(3S,5S,8R,9R,10S,13S,14S)-3-HYDROXY-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A Regular 7.337 259.2052 [M+H-H2O]+ 20 3.383 1951950 0.954 19-norepiandrosterone (3S,5S,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one 14009229 PubChem C18H28O2 UOUIARGWRPHDBX-LRMMUPRLSA-N C[C@]12CC[C@@H]3[C@H]4CC[C@@H](C[C@@H]4CC[C@H]3[C@@H]1CCC2=O)O 819 0.804 846 873 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 7.2
ECDYSONE MSI2A InSource 6.61 295.2268 [M+H-H2O]+ 40 3.182 326792 0.799 Ecdysone 2beta,3beta,14alpha,22R,25-pentahydroxy-5beta-cholest-7-en-6-one Ecdysone LMST01010210 LipidMaps C27H44O6 UPEZCKBFRMILAV-JMZLNJERSA-N C1=2[C@]3([C@](CC[C@@]1([C@@]4([C@](C(C2)=O)(C[C@H]([C@H](C4)O)O)[H])C)[H])([C@@](CC3)([H])[C@@H]([C@@H](CCC(C)(C)O)O)C)C)O 777 0.787 836 944 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pentahydroxy bile acids, alcohols and derivatives 7.57
OXYMORPHONE MSI2A InSource 4.387 272.1281 [M+H]+ 40 3.837 30199076 0.981 Oxymorphone (1S,5R,13R,17S)-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0�,¹�.0�,¹�]octadeca-7(18),8,10-trien-14-one Oxymorphone HMDB0015323 HMDB C17H19NO4 UQCNKQCJZOAFTQ-ISWURRPUSA-N [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O 707 0.782 782 811 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 5.03
(1S,4S,9R,10S,12S,13R)-13-HYDROXY-5,5,9-TRIMETHYL-16-METHYLENE-TETRACYCLO[10.2.2.01,10.04,9]HEXADECANE-6,14-QUINONE MSI2A Regular 6.852 317.2102 [M+H]+ 20 3.925 1618698 0.976 (1S,4S,9R,10S,12S,13R)-13-Hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione (1S,4S,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-16-methylene-tetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-quinone 14262777 PubChem C20H28O3 UQKJSKXVMBIKGF-IAPRJYDESA-N C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3=O)O)C(=C)C4)(C)C 683 0.812 783 798 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Villanovane, atisane, trachylobane or helvifulvane diterpenoids 7.59
3,3'-(7,12-DIETHYL-3,8,13,17-TETRAMETHYLPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID MSI2A InSource 8.281 537.2501 [M+H]+ 80 2.937 5374679 0.941 mesoporphyrin IX 3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid CHEBI:133626 ChEBI C34H38N4O4 UQVVDGKMSUMXBI-UJJXFSCMSA-N C1=C2C(=C(C(N2)=CC3=NC(C(=C3C)CC)=CC=4NC(=C(C4C)CCC(=O)O)C=C5N=C1C(=C5CCC(=O)O)C)CC)C 671 0.84 865 873 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins 8.1
QUETIAPINE MSI2A Regular 7.324 384.1741 [M+H]+ 40 2.824 41738293 0.981 Quetiapine 2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,�]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol Quetiapine HMDB0005021 HMDB C21H25N3O2S URKOMYMAXPYINW-UHFFFAOYSA-N OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 916 0.886 943 943 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 6.94
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID MSI2A InSource 4.909 178.1227 [M+H-C2H4O2]+ 40 1.795 504408 0.872 3-Phenyl-3-phenylacetylamino-propionic acid 3-phenyl-3-[(2-phenylacetyl)amino]propionic acid 3102733 PubChem C17H17NO3 URKWJOAJRKPEFW-UHFFFAOYSA-N C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C2=CC=CC=C2 747 0.701 880 927 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.23
(2-AMINOETHOXY)[(2R)-2-[(5Z,8Z,11Z,14Z)-ICOSA-5,8,11,14-TETRAENOYLOXY]-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 11.839 413.3419 [M+H]+ 40 3.095 276956 0.547 PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z)) (2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic acid HMDB0005779 HMDB C43H78NO7P URPXXNCTXCOATD-FXMFQVEGSA-N [H][C@@](COC=C/CCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCC=C/CC=C/CC=C/CC=C/CCCCC 605 0.674 731 844 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-(1Z-alkenyl),2-acylglycerophosphoethanolamines 12
(13Z)-ICOS-13-ENOIC ACID MSI2A InSource 11.728 289.2884 [M+H-2H2O]+ 20 3.124 1584501 0.877 Paullinic acid (13Z)-icos-13-enoic acid HMDB0035159 HMDB C20H38O2 URXZXNYJPAJJOQ-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCCCCCC(O)=O 864 0.723 885 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.57
(E)-2-CYANO-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDE MSI2A Regular 1.146 162.0548 [M+H-CHNO]+ 40 2.342 1293707 0.955 Tyrphostin 46 (E)-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide 5328768 PubChem C10H8N2O3 USOXQZNJFMKTKJ-XVNBXDOJSA-N C1=CC(=C(C=C1/C=C(C#N)/C(=O)N)O)O 740 0.758 877 902 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 1.93
1-METHYLGUANOSINE MSI2A Regular 1.38 298.1142 [M+H]+ 20 1.249 519635 0.911 1-Methylguanosine 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one 1-Methylguanosine HMDB0001563 HMDB C11H15N5O5 UTAIYTHAJQNQDW-KQYNXXCUSA-N CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O 422 0.677 838 995 MONA Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides NA Purine nucleosides 2.02
5-[(E)-5-HYDROXY-3-METHYLOL-PENT-3-ENYL]-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID MSI2A InSource 6.442 356.2665 [M+H-H2O]+ 40 3.802 1354011 0.664 5-[(E)-5-Hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 5-[(E)-5-hydroxy-3-methylol-pent-3-enyl]-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid 45360185 PubChem C20H32O4 UTBCORIJXVSSBE-OQLLNIDSSA-N CC12CCCC(C1CCC(=C)C2CC/C(=CCO)/CO)(C)C(=O)O 753 0.769 817 904 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 6.61
5-OXIDANYL-3,4-DIHYDRO-1H-QUINOLIN-2-ONE MSI2A Regular 1.557 164.0705 [M+H]+ 40 2.956 5822337 0.971 5-Hydroxy-3,4-dihydroquinolin-2(1H)-one 5-oxidanyl-3,4-dihydro-1H-quinolin-2-one 169153 PubChem C9H9NO2 UTTJAIFHRUAFED-UHFFFAOYSA-N C1CC(=O)NC2=C1C(=CC=C2)O 757 0.725 817 826 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroxyquinolones 2.53
2-(PHENOXYMETHYL)-1,3-BENZOTHIAZOLE MSI2A InSource 5.687 194.0271 [M+H]+ 40 3.276 430495 0.927 2-(Phenoxymethyl)-1,3-benzothiazole 2-(phenoxymethyl)-1,3-benzothiazole 700590 PubChem C14H11NOS UVYFAHWMIBGHMU-UHFFFAOYSA-N C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2 620 0.672 754 886 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzothiazoles Benzothiazoles 6.03
L-ISOLEUCYL-L-LYSINE MSI2A InSource 2.538 331.2336 [M+H]+ 20 2.11 10933634 0.972 Ile-Lys L-isoleucyl-L-lysine CHEBI:141440 ChEBI C12H25N3O3 UWBDLNOCIDGPQE-GUBZILKMSA-N N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)[C@@H](C)CC 649 0.696 765 955 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.28
CIS-VACCENIC ACID MSI2A Regular 11.634 265.2519 [M+H-H2O]+ 20 3.146 29572061 1 cis-Vaccenic acid (11E)-octadec-11-enoic acid cis-vaccenic acid HMDB0240219 HMDB C18H34O2 UWHZIFQPPBDJPM-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCCCC(O)=O 958 0.935 945 956 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.95
N-OLEOYL PHENYLALANINE MSI2A Regular 11.189 430.3315 [M+H]+ 20 1.059 3478528 1 N-Oleoyl phenylalanine (2S)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}-3-phenylpropanoic acid N-oleoyl phenylalanine HMDB0062336 HMDB C27H43NO3 UWKNPULCJWBBDD-JRUKXMRZSA-N [H]C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=O 342 0.732 850 911 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 11.58
TRANS-ZEATIN MSI2A Regular 1.923 220.1192 [M+H]+ 80 1.795 55023866 0.973 Cis-zeatin (2E)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-ol trans-zeatin HMDB0012204 HMDB C10H13N5O UZKQTCBAMSWPJD-FARCUNLSSA-N CC(CO)=C/CNC1=NC=NC2=C1NC=N2 678 0.67 830 857 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-alkylaminopurines 2.41
5-(2-METHYLPROPYL)-5-(PROP-2-EN-1-YL)-1,3-DIAZINANE-2,4,6-TRIONE MSI2A Regular 3.934 225.1227 [M+H]+ 20 2.703 9914274 0.97 Butalbital 5-(2-methylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione HMDB0014386 HMDB C11H16N2O3 UZVHFVZFNXBMQJ-UHFFFAOYSA-N CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O 960 0.918 974 981 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Barbituric acid derivatives 3.92
(Z)-N-ETHYL-7-[(1R,2R,3S,5S)-3-FLUORO-5-HYDROXY-2-[(E,3R)-3-HYDROXY-3-INDAN-2-YL-PROP-1-ENYL]CYCLOPENTYL]HEPT-5-ENAMIDE MSI2A InSource 7.502 500.2797 [M+H-H5FO2]+ 40 3.351 11012893 0.977 (Z)-7-[(1R,2R,3S,5S)-2-[(E,3R)-3-(2,3-Dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]-N-ethylhept-5-enamide (Z)-N-ethyl-7-[(1R,2R,3S,5S)-3-fluoro-5-hydroxy-2-[(E,3R)-3-hydroxy-3-indan-2-yl-prop-1-enyl]cyclopentyl]hept-5-enamide 124519674 PubChem C26H36FNO3 VABRORXFVJOSHQ-OXDHMAHTSA-N CCNC(=O)CCC/C=CC[C@H]1[C@H](C[C@@H]([C@@H]1/C=C/[C@@H](C2CC3=CC=CC=C3C2)O)F)O 821 0.791 852 880 NIST17 MSMS Organic compounds Benzenoids Indanes NA Indanes 8.43
2-(2,6-DIMETHYLMORPHOLINO)ETHANOL MSI2A InSource 2.617 216.123 [M+H-H2O]+ 40 2.952 1841526 0.865 2-(2,6-Dimethyl-4-morpholinyl)ethanol 2-(2,6-dimethylmorpholino)ethanol 340704 PubChem C8H17NO2 VAFPVCCEXLHAGE-UHFFFAOYSA-N CC1CN(CC(O1)C)CCO 563 0.738 676 901 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Morpholines 3.61
1-OCTADECANOYL-RAC-GLYCEROL MSI2A InSource 12.343 359.3156 [M+H-H2O]+ 20 2.57 29252677 0.982 MG(18:0/0:0/0:0)[rac] 1-octadecanoyl-rac-glycerol LMGL01010003 LipidMaps C21H42O4 VBICKXHEKHSIBG-UHFFFAOYSA-N OCC(COC(=O)CCCCCCCCCCCCCCCCC)(O)[H] 757 0.863 806 969 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 11.38
2-AMINO-4-(2-AMINO-3-HYDROXYPHENYL)-4-OXOBUTANOIC ACID MSI2A Regular 1.155 208.0598 [M+H-NH3]+ 20 0.952 1070669 0.729 Hydroxykynurenine 2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid HMDB0000732 HMDB C10H12N2O4 VCKPUUFAIGNJHC-UHFFFAOYSA-N NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O 370 0.808 767 784 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1.11
CAR(7:0) MSI2A Regular 4.269 274.2006 [M]+ 20 1.443 9157161 0.996 Heptanoylcarnitine (4S)-4-{[(9Z)-3-hydroxyoctadec-9-enoyl]oxy}-4-(trimethylazaniumyl)butanoate CAR(7:0) HMDB0013238 HMDB C14H27NO4 VDPCTFWULDLKHT-UHFFFAOYSA-N CCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C 433 0.725 780 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 5.23
6-[4-[2-(2-HYDROXYETHOXY)ETHYL]PIPERAZINO]BENZO[B][1,4]BENZOTHIAZEPIN-2-OL MSI2A InSource 5.868 400.2693 [M+H]+ 40 3.638 807306 0.563 7-Hydroxy Quetiapine 6-[4-[2-(2-hydroxyethoxy)ethyl]piperazino]benzo[b][1,4]benzothiazepin-2-ol 132203 PubChem C21H25N3O3S VEGVCHRFYPFJFO-UHFFFAOYSA-N C1CN(CCN1CCOCCO)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42 610 0.714 780 895 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Dibenzothiazepines 6.21
2-[2-[BIS(2-HYDROXYETHYL)AMINO]-N-(2-HYDROXYETHYL)ANILINO]ETHANOL MSI2A InSource 4.548 318.1814 [M+H-H2O]+ 40 3.093 809668 0.888 2,2',2'',2'''-(Benzene-1,2-diyldinitrilo)tetraethanol 2-[2-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)anilino]ethanol 258224 PubChem C14H24N2O4 VEWGHPROHMLOEJ-UHFFFAOYSA-N C1=CC=C(C(=C1)N(CCO)CCO)N(CCO)CCO 704 0.727 795 874 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 3.61
METHYL (2E)-3-(4-METHOXYPHENYL)PROP-2-ENOATE MSI2A InSource 4.811 306.2176 [M+H]+ 40 2.77 317670 0.902 Methyl trans-p-methoxycinnamate methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate HMDB0030752 HMDB C11H12O3 VEZIKIAGFYZTCI-VMPITWQZSA-N COC(=O)C=CC1=CC=C(OC)C=C1 561 0.653 757 921 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Cinnamic acid esters 5.09
(2R,3R)-3-(ISOPROPYLAMINO)-1-(7-METHYLINDAN-4-YL)OXY-BUTAN-2-OL MSI2A InSource 7.715 533.3092 [M+H-C3H11NO]+ 40 3.815 2856503 0.996 ICI-118551 (2R,3R)-3-(isopropylamino)-1-(7-methylindan-4-yl)oxy-butan-2-ol 104824 PubChem C17H27NO2 VFIDUCMKNJIJTO-CJNGLKHVSA-N CC1=C2CCCC2=C(C=C1)OC[C@@H]([C@@H](C)NC(C)C)O 570 0.735 672 828 NIST17 MSMS Organic compounds Benzenoids Indanes NA Indanes 7.85
(2S,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-KETO-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL]OXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2A InSource 5.956 358.2822 [M+Na]+ 40 3.559 22162990 0.983 Epiandrosterone Glucuronide (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14S)-17-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-carboxylic acid 10298641 PubChem C25H38O8 VFUIRAVTUVCQTF-PALHZPRPSA-N C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 810 0.796 840 936 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 5.75
(2S)-2-[[(2R,3R)-3-AMMONIO-2-HYDROXY-4-PHENYL-BUTANOYL]AMINO]-4-METHYL-VALERATE MSI2A InSource 4.255 380.2183 [M+H]+ 40 2.983 404493 0.734 (2S)-2-[[(2R,3R)-3-ammonio-2-hydroxy-1-oxo-4-phenylbutyl]amino]-4-methylpentanoate (2S)-2-[[(2R,3R)-3-ammonio-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-valerate 40427325 PubChem C16H24N2O4 VGGGPCQERPFHOB-HZSPNIEDSA-N CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@@H]([C@@H](CC1=CC=CC=C1)[NH3+])O 698 0.708 807 946 NIST17 MSMS Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides 3.37
9-[(2R,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]HYPOXANTHINE MSI2A Regular 1.415 505.1792 [2M+H]+ 20 0.065 1980635 1 9-(2-deoxy-beta-D-glycero-pentofuranosyl)-1,9-dihydro-6H-purin-6-one 9-[(2R,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]hypoxanthine 135623679 PubChem C10H12N4O4 VGONTNSXDCQUGY-JXBXZBNISA-N C1[C@@H](O[C@@H](C1O)CO)N2C=NC3=C2N=CNC3=O 566 0.726 982 996 NIST17 MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Purine 2'-deoxyribonucleosides 1.75
(3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)QUINOLIN-3-YL]-3,5-DIHYDROXYHEPT-6-ENOIC ACID MSI2A Regular 6.382 422.1762 [M+H]+ 40 2.824 58318930 0.967 Pitavastatin (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid HMDB0041991 HMDB C25H24FNO4 VGYFMXBACGZSIL-MCBHFWOFSA-N O[C@H](C[C@H](O)C=CC1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1)CC(O)=O 963 0.895 977 978 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Phenylquinolines Phenylquinolines 5.67
1-(3-CHLOROPHENYL)PIPERAZINE MSI2A Regular 5.782 197.0842 [M+H]+ 40 2.167 2287533 0.94 m-chlorophenylpiperazine (m-CPP) 1-(3-chlorophenyl)piperazine HMDB0061008 HMDB C10H13ClN2 VHFVKMTVMIZMIK-UHFFFAOYSA-N ClC1=CC(=CC=C1)N1CCNCC1 875 0.829 942 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines 5.64
CADAVERINE MSI2A Regular 1.215 103.1229 [M+H]+ 20 0.23 208597567 0.939 Cadaverine pentane-1,5-diamine Cadaverine HMDB0002322 HMDB C5H14N2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN 595 0.737 980 999 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Monoalkylamines 1.58
(2E)-N-[2-HYDROXY-2-(4-HYDROXYPHENYL)ETHYL]-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENAMIDE MSI2A InSource 3.594 477.2312 [M+H]+ 40 3.267 668835 0.703 N-trans-Feruloyloctopamine (2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide HMDB0032805 HMDB C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N COC1=CC(C=CC(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O 638 0.678 731 864 MONA Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 4.4
13,14-DIHYDRO-15-KETO-PGF2ALPHA MSI2A Regular 6.21 337.2358 [M+H-H2O]+ 40 3.51 312222 0.711 13,14-Dihydro-15-keto PGF2a (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid 13,14-dihydro-15-keto-PGF2alpha HMDB0004685 HMDB C20H34O5 VKTIONYPMSCHQI-XAGFEHLVSA-N CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C/CCCC(O)=O 708 0.679 792 872 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.33
(3S,4R)-3-(CARBOXYMETHYL)-4-(PROP-1-EN-2-YL)-L-PROLINE MSI2A InSource 2.24 166.1225 [M+H-C2H4O4]+ 40 2.526 2704174 0.832 kainic acid (3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline CHEBI:31746 ChEBI C10H15NO4 VLSMHEGGTFMBBZ-OOZYFLPDSA-N CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O 747 0.764 823 899 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Kainoids 2.02
3-(6-HYDROXY-2,7,8-TRIMETHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-YL)PROPANOIC ACID MSI2A Regular 4.225 247.1321 [M+H-H2O]+ 20 2.578 1275817 0.98 gamma-CEHC 3-(6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid HMDB0001931 HMDB C15H20O4 VMJQLPNCUPGMNQ-UHFFFAOYSA-N CC1=C(O)C=C2CCC(C)(CCC(O)=O)OC2=C1C 833 0.784 891 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 5.17
(25R)-SPIROST-5-EN-3BETA-YL ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[ALPHA-L-MANNOPYRANOSYL-(1->4)]-BETA-D-GLUCOPYRANOSIDE MSI2A InSource 7.763 488.3379 [M+H-C18H30O13]+ 40 4.018 3016301 1 dioscin (25R)-spirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside CHEBI:74023 ChEBI C45H72O16 VNONINPVFQTJOC-ZGXDEBHDSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O 829 0.84 856 970 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 7.49
L-TYROSYL-L-PROLINE MSI2A Regular 2.003 279.1335 [M+H]+ 20 1.248 49094267 0.946 Tyr-Pro L-tyrosyl-L-proline CHEBI:141456 ChEBI C14H18N2O4 VNYDHJARLHNEGA-RYUDHWBXSA-N C(=O)([C@@H](N)CC=1C=CC(=CC1)O)N2[C@H](C(=O)O)CCC2 926 0.916 972 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.7
5-(5-HYDROXY-3-METHYLOL-PENTYL)-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID MSI2A Regular 6.733 319.2257 [M+H-2H2O]+ 20 3.328 50244979 0.973 5-[5-Hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 5-(5-hydroxy-3-methylol-pentyl)-5,6-dimethyl-8a-methylol-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 57509450 PubChem C20H34O5 VOCJFEUCJDTXSA-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC(CCO)CO)CCC=C2C(=O)O)CO 819 0.739 860 873 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 6.09
2-(2,2-DIMETHYL-4-PHENYL-TETRAHYDROPYRAN-4-YL)ACETIC ACID MSI2A InSource 5.766 424.2483 [M+H]+ 40 2.937 3624028 0.906 2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)acetic acid 2-(2,2-dimethyl-4-phenyl-tetrahydropyran-4-yl)acetic acid 2877764 PubChem C15H20O3 VOWBSUAXGNNDGB-UHFFFAOYSA-N CC1(CC(CCO1)(CC(=O)O)C2=CC=CC=C2)C 794 0.809 846 894 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids Phenylpropanoic acids 5.69
SULFAMIC ACID [(3AR,6R,7S,7AS)-6,7-DIHYDROXY-2,2-DIMETHYL-3A,4,7,7A-TETRAHYDRO-[1,3]DIOXOLO[4,5-C]PYRAN-6-YL]METHYL ESTER MSI2A Regular 2.169 322.0563 [M+Na]+ 20 2.261 711352 0.916 2,3-Desisopropylidene Topiramate sulfamic acid [(3aR,6R,7S,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl ester 29977351 PubChem C9H17NO8S VQFMBYSMXMIARD-JAGXHNFQSA-N CC1(O[C@@H]2CO[C@@]([C@H]([C@@H]2O1)O)(COS(=O)(=O)N)O)C 435 0.726 755 897 NIST17 MSMS Organic compounds Organoheterocyclic compounds Dioxolopyrans NA Dioxolopyrans 2.14
2-OCT-7-ENYLGLUTARIC ACID MSI2A Regular 3.258 225.1481 [M+H-H2O]+ 20 3.61 906271 0.672 2-Oct-7-enylpentanedioic acid 2-oct-7-enylglutaric acid 45359271 PubChem C13H22O4 VQHQSUSDPCTSEX-UHFFFAOYSA-N C=CCCCCCCC(CCC(=O)O)C(=O)O 552 0.721 650 840 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.22
(2S)-2-AMINO-3-{2,4-DIOXO-1H,2H,3H,4H,5H,6H,7H-CYCLOPENTA[D]PYRIMIDIN-1-YL}PROPANOIC ACID MSI2A InSource 1.562 167.1151 [M+H-CH2O2]+ 40 3.116 786280 0.509 (S)-2-Amino-3-(1,3,5,7-Pentahydro-2,4-Dioxo-Cyclopenta[E]Pyrimidin-1-Yl) Proionic Acid (2S)-2-amino-3-{2,4-dioxo-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid DB03240 DrugBank C10H13N3O4 VSGUEKZRMJVQOH-LURJTMIESA-N N[C@@H](CN1C2=C(CCC2)C(=O)NC1=O)C(O)=O 611 0.735 774 838 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 1.24
1H-INDOLE-6-CARBALDEHYDE MSI2A Regular 4.002 146.06 [M+H]+ 40 1.662 15145025 0.969 1H-indole-6-carbaldehyde 1H-indole-6-carbaldehyde 2773435 PubChem C9H7NO VSPBWOAEHQDXRD-UHFFFAOYSA-N C1=CC(=CC2=C1C=CN2)C=O 968 0.848 976 985 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles 3.54
3,4,5-TRIMETHOXYPHENOL MSI2A Regular 3.41 153.0543 [M+H-CH4O]+ 20 0.81 8058797 0.941 3,4,5-trimethoxyphenol 3,4,5-trimethoxyphenol CHEBI:2760 ChEBI C9H12O4 VTCDZPUMZAZMSB-UHFFFAOYSA-N COc1cc(O)cc(OC)c1OC 290 0.82 956 969 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 3.81
L-LEUCYL-L-PROLINE MSI2A Regular 2.91 229.1548 [M+H]+ 20 0.858 260513070 0.971 Leu-Pro L-leucyl-L-proline CHEBI:73580 ChEBI C11H20N2O3 VTJUNIYRYIAIHF-IUCAKERBSA-N CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(O)=O 836 0.932 991 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.61
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID MSI2A Regular 0.966 136.0753 [M+H-C2H4O2]+ 20 1.33 3030315 0.991 3-Amino-4-(4-hydroxyphenyl)butyric Acid 3-amino-4-(4-hydroxyphenyl)butyric acid 3605157 PubChem C10H13NO3 VUNPIAMEJXBAFP-UHFFFAOYSA-N C1=CC(=CC=C1CC(CC(=O)O)N)O 953 0.985 985 996 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.94
4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE MSI2A Regular 1.69 140.0817 [M+H]+ 40 0.835 4264470 0.919 4-amino-5-hydroxymethyl-2-methylpyrimidine (4-amino-2-methylpyrimidin-5-yl)methanol 4-amino-5-hydroxymethyl-2-methylpyrimidine CHEBI:16892 ChEBI C6H9N3O VUTBELPREDJDDH-UHFFFAOYSA-N Cc1ncc(CO)c(N)n1 524 0.701 893 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydropyrimidines 1.18
1-METHOXY-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENE MSI2A InSource 7.421 502.2987 [M+H-H2O]+ 40 3.281 300422 0.557 PGF2alpha methyl ether 1-methoxy-9S,11R,15S-trihydroxy-5Z,13E-prostadiene LMFA03010073 LipidMaps C21H38O4 VWEVSUSNDAHANL-GPPPFWBLSA-N [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=CCCCCOC)/C=C/[C@H](CCCCC)O 739 0.733 799 894 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 8.03
(E)-1,7-BIS(3,4-DIHYDROXYPHENYL)HEPT-4-EN-3-ONE MSI2A Regular 4.806 149.06 [M+H-C10H12O3]+ 40 1.357 1313774 0.694 Hirsutenone (E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one 637394 PubChem C19H20O5 VWHYFMQKJYFLCC-DUXPYHPUSA-N C1=CC(=C(C=C1CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)O)O)O 505 0.726 845 861 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 5.61
[3-HEXADECOXY-2-[(8Z,11Z,14Z)-ICOSA-8,11,14-TRIENOYL]OXYPROPYL] 2-(TRIMETHYLAZANIUMYL)ETHYL PHOSPHATE MSI2A InSource 12.204 511.3953 [M+H]+ 40 2.62 357924 0.703 1-O-Hexadecyl-2-dihomo-gamma-linolenoyl-sn-glycero-3-phosphocholine [3-hexadecoxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 71308740 PubChem C44H84NO7P VYKSGWCIVDQIQR-GBDFTIALSA-N CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC 742 0.68 809 920 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 12.32
DOMOIC ACID MSI2A InSource 3.744 304.1179 [M+H-H2O]+ 40 3.963 4413207 0.832 Domoic Acid (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid Domoic acid DB02852 DrugBank C15H21NO6 VZFRNCSOCOPNDB-AOKDLOFSSA-N [H]C(C([H])=C(C)[C@@]1([H])CN[C@]([H])(C(O)=O)[C@@]1([H])CC(O)=O)=C([H])[C@@]([H])(C)C(O)=O 547 0.67 656 830 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Kainoids 2.93
3-(4-NITROPHENYL)PROPANOIC ACID MSI2A Regular 1.006 196.06 [M+H]+ 20 1.424 23515397 0.876 3-(p-nitrophenyl)propanoic acid 3-(4-nitrophenyl)propanoic acid CHEBI:90321 ChEBI C9H9NO4 VZOPVJNBOQOLPN-UHFFFAOYSA-N C(=O)(O)CCC1=CC=C(C=C1)[N+]([O-])=O 639 0.721 904 983 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.94
5-HYDROXY-7-(4-HYDROXY-3-METHOXY-PHENYL)-1-(4-HYDROXYPHENYL)HEPTAN-3-ONE MSI2A Regular 5.207 327.1597 [M+H-H2O]+ 20 3.062 271197 0.663 7-(4-Hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-5-hydroxy-3-heptanone 5-hydroxy-7-(4-hydroxy-3-methoxy-phenyl)-1-(4-hydroxyphenyl)heptan-3-one 21588208 PubChem C20H24O5 WAHUIEHYVBLIER-UHFFFAOYSA-N COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=C(C=C2)O)O)O 559 0.738 737 948 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Curcuminoids 5.86
4-METHYL-2-PYRIDIN-4-YL-5-THIAZOLECARBOXYLIC ACID MSI2A InSource 3.32 207.0587 [M+H-C2O2]+ 40 2.352 144120003 0.888 2-(4-Pyridyl)-4-methylthiazole-5-carboxylic acid 4-methyl-2-pyridin-4-yl-5-thiazolecarboxylic acid 1483713 PubChem C10H8N2O2S WAIPVXWDQQHMQG-UHFFFAOYSA-N CC1=C(SC(=N1)C2=CC=NC=C2)C(=O)O 846 0.805 896 912 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Thiazoles Thiazolecarboxylic acids and derivatives 2.83
(2R)-2-AZANIUMYL-2-CYCLOHEXYLACETATE MSI2A Regular 2.253 158.1173 [M+H]+ 20 1.165 3661236 0.92 CJ-13086 (2R)-2-azaniumyl-2-cyclohexylacetate 40637803 PubChem C8H15NO2 WAMWSIDTKSNDCU-SSDOTTSWSA-N C1CCC(CC1)[C@H](C(=O)[O-])[NH3+] 555 0.685 939 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues D-alpha-amino acids 1.66
3-METHYL-3-OXIDANYL-5-OXIDANYLIDENE-5-[[(2R,3S,4S,5R,6R)-3,4,5-TRIS(OXIDANYL)-6-PROPAN-2-YLOXY-OXAN-2-YL]METHOXY]PENTANOIC ACID MSI2A InSource 1.501 99.0436 [M+H-C3H10O2-C6H10O5-CO]+ 20 0.99 531461 0.955 3-Hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]pentanoic acid 3-methyl-3-oxidanyl-5-oxidanylidene-5-[[(2R,3S,4S,5R,6R)-3,4,5-tris(oxidanyl)-6-propan-2-yloxy-oxan-2-yl]methoxy]pentanoic acid 129008852 PubChem C15H26O10 WAZVVEWWTPKVME-HOVKHMQVSA-N CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)CC(C)(CC(=O)O)O)O)O)O 433 0.672 796 803 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 2.07
(1S,2R,4AS,6AS,6BR,10S,12AR)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID MSI2A Regular 10.407 439.356 [M+H-H2O]+ 20 3.044 883269 0.998 (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 3001199 PubChem C30H48O3 WCGUUGGRBIKTOS-POPPTPIPSA-N C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C2[C@H]1C)C)C(=O)O 789 0.72 864 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.54
4-(AMINOMETHYL)BENZOIC ACID ETHYL ESTER MSI2A InSource 3.391 194.1178 [M+H]+ 40 2.302 1019304 0.906 Ethyl 4-(aminomethyl)benzoate 4-(aminomethyl)benzoic acid ethyl ester 436161 PubChem C10H13NO2 WCTQEHGXBKFLKG-UHFFFAOYSA-N CCOC(=O)C1=CC=C(C=C1)CN 829 0.742 883 946 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 3.64
ACEXAMIC ACID MSI2A Regular 2.789 114.0913 [M+H-C2H4O2]+ 40 2.136 353650 0.948 acexamic acid CHEBI:134808 ChEBI C8H15NO3 WDSCBUNMANHPFH-UHFFFAOYSA-N C(CC(O)=O)CCCNC(C)=O 809 0.735 866 921 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 1.98
MG(18:2) MSI2A Regular 11.237 355.2835 [M+H]+ 20 3.405 307564747 0.978 MG(18:2(9Z,12Z)/0:0/0:0)[rac] 1-(9Z,12Z-octadecadienoyl)-rac-glycerol MG(18:2) LMGL01010006 LipidMaps C21H38O4 WECGLUPZRHILCT-HZJYTTRNSA-N OCC(COC(=O)CCCCCCC/C=CC/C=CCCCCC)(O)[H] 920 0.861 929 966 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.86
(2S)-1-[(2S)-2-AMINO-3-PHENYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2A Regular 3.363 263.1386 [M+H]+ 20 0.984 194774635 0.97 Phenylalanylproline (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid HMDB0011177 HMDB C14H18N2O3 WEQJQNWXCSUVMA-RYUDHWBXSA-N N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(O)=O 787 0.947 979 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.14
1-ACETYLISONIPECOTIC ACID MSI2A InSource 1.884 214.1186 [M+H-C2H2O]+ 40 3.14 541874 0.629 1-Acetylpiperidine-4-carboxylic acid 1-acetylisonipecotic acid 117255 PubChem C8H13NO3 WFCLWJHOKCQYOQ-UHFFFAOYSA-N CC(=O)N1CCC(CC1)C(=O)O 564 0.687 649 892 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 1.69
PALMITOLEOYL-EA MSI2A Regular 10.585 298.2734 [M+H]+ 20 2.082 2860004 0.997 Palmitoleoyl Ethanolamide (9Z)-N-(2-hydroxyethyl)hexadec-9-enamide Palmitoleoyl-EA HMDB0013648 HMDB C18H35NO2 WFRLANWAASSSFV-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCC(=O)NCCO 772 0.7 861 885 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 10.54
(Z,2E,4E)-5-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)PENTA-2,4-DIENIMIDIC ACID MSI2A InSource 6.562 272.1279 [M+H]+ 40 1.346 2504950 0.959 (E,E)-Piperlonguminine (Z,2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienimidic acid HMDB0030187 HMDB C16H19NO3 WHAAPCGHVWVUEX-GGWOSOGESA-N CC(C)CN=C(/O)C=CC=CC1=CC2=C(OCO2)C=C1 752 0.774 911 938 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 6.71
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID MSI2A InSource 2.928 277.1546 [M+H-H2O]+ 40 1.732 49281864 0.931 Fumaranilic acid (E)-4-anilino-4-keto-but-2-enoic acid 668160 PubChem C10H9NO3 WHZLCOICKHIPRL-VOTSOKGWSA-N C1=CC=C(C=C1)NC(=O)/C=C/C(=O)O 735 0.689 781 801 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 2.29
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2A InSource 11.853 304.2715 [M+H]+ 40 2.936 675343 0.724 PE(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) (2-aminoethoxy)[(2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid HMDB0009161 HMDB C41H70NO8P WIHSZOXPODIZSW-KJIWEYRQSA-N [H][C@@](COC(=O)CCCCCCCC=C/CC=C/CC=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 490 0.65 616 902 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Phosphatidylethanolamines 11.03
BISABOLOL OXIDE A MSI2A Regular 7.337 221.1894 [M+H-H2O]+ 20 2.967 166329 0.651 Bisabolol oxide A CHEBI:80719 ChEBI C15H26O2 WJHRAVIQWFQMKF-IPYPFGDCSA-N CC1=CC[C@H](CC1)[C@]1(C)CC[C@H](O)C(C)(C)O1 561 0.681 691 863 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxanes NA Oxanes 7.4
2-[1-[(3-OXO-2-AZASPIRO[4.5]DECAN-2-YL)METHYL]CYCLOHEXYL]ACETIC ACID MSI2A InSource 7.312 361.2488 [M+H]+ 40 3.26 11286411 0.974 (1-(3-Oxo-2-aza-spiro(4.5)dec-2-ylmethyl)-cyclohexyl)-acetic acid 2-[1-[(3-oxo-2-azaspiro[4.5]decan-2-yl)methyl]cyclohexyl]acetic acid 29980616 PubChem C18H29NO3 WJUZRUVUDOFJAK-UHFFFAOYSA-N C1CCC2(CC1)CC(=O)N(C2)CC3(CCCCC3)CC(=O)O 727 0.682 773 898 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azaspirodecane derivatives NA Azaspirodecane derivatives 6.94
(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-DIHYDROXY-17-[(1R)-4-HYDROXY-1-METHYL-BUTYL]-10,13-DIMETHYL-1,2,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE MSI2A InSource 7.781 361.3036 [M+H-2H2O]+ 40 3.79 4102049 0.974 3-Ketopetromyzonol (5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(1R)-4-hydroxy-1-methyl-butyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 29982614 PubChem C24H40O4 WKLORKLFLMTHHY-RTYFXBAISA-N C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)O)O)C 687 0.736 744 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 6.82
(2E,5E)-3,5,7-TRIMETHYLOCTA-2,5-DIENEDIOIC ACID MSI2A InSource 2.324 189.0909 [M+H-H2O]+ 40 2.819 131876 0.819 (2E,5E)-3,5,7-Trimethylocta-2,5-dienedioic acid (2E,5E)-3,5,7-trimethylocta-2,5-dienedioic acid 102571597 PubChem C11H16O4 WLVNOJMYBIEIPJ-KQQUZDAGSA-N CC(/C=C(C)/C/C(=C/C(=O)O)/C)C(=O)O 725 0.657 775 895 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.11
(Z)-3-METHYL-5-(1,2,5,5-TETRAMETHYL-7-OXO-3,4,4A,6-TETRAHYDRO-2H-NAPHTHALEN-1-YL)PENT-2-ENOIC ACID MSI2A InSource 9.61 411.3621 [M+H]+ 40 3.587 409284 0.5 (Z)-3-Methyl-5-(1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl)pent-2-enoic acid (Z)-3-methyl-5-(1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl)pent-2-enoic acid 56776324 PubChem C20H30O3 WLZMZARRLMIMRW-RAXLEYEMSA-N CC1CCC2C(=CC(=O)CC2(C)C)C1(C)CC/C(=CC(=O)O)/C 537 0.698 700 771 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.85
(2S)-2-[[(2R,3S)-2-AZANYL-3-METHYL-PENTANOYL]AMINO]-3-PHENYL-PROPANOIC ACID MSI2A Regular 4.542 279.17 [M+H]+ 20 0.649 5246016 0.958 (2S)-2-[[(2R,3S)-2-Amino-3-methylpentanoyl]amino]-3-phenylpropanoic acid (2S)-2-[[(2R,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-phenyl-propanoic acid 92148279 PubChem C15H22N2O3 WMDZARSFSMZOQO-WCFLWFBJSA-N CC[C@H](C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N 778 0.917 981 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.7
[4-(AMINOMETHYL)PHENYL]METHANOL MSI2A Regular 2.925 120.0807 [M+H-H2O]+ 40 2.157 431190 0.855 (4-(Aminomethyl)phenyl)methanol [4-(aminomethyl)phenyl]methanol 6496943 PubChem C8H11NO WMOUKOAUAFESMR-UHFFFAOYSA-N C1=CC(=CC=C1CN)CO 784 0.769 886 961 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 2.21
6-MALEIMIDOHEXANOIC ACID MSI2A Regular 1.538 194.0813 [M+H-H2O]+ 40 3.693 3710804 0.863 6-Maleimidocaproic acid 6-maleimidohexanoic acid 573683 PubChem C10H13NO4 WOJKKJKETHYEAC-UHFFFAOYSA-N C1=CC(=O)N(C1=O)CCCCCC(=O)O 410 0.668 577 746 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 2.21
2-[2-[2-(2-LAURYLOXYETHOXY)ETHOXY]ETHOXY]ETHANOL MSI2A InSource 10.157 380.3373 [M+H]+ 20 2.189 1948062 0.945 Tetraethylene glycol monododecyl ether 2-[2-[2-(2-lauryloxyethoxy)ethoxy]ethoxy]ethanol 78933 PubChem C20H42O5 WPMWEFXCIYCJSA-UHFFFAOYSA-N CCCCCCCCCCCCOCCOCCOCCOCCO 720 0.786 805 903 MONA Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Dialkyl ethers 11.09
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE MSI2A Regular 1.543 152.0567 [M+H-C9H17NO4]+ 40 1.958 1577230 0.96 Valganciclovir 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate HMDB0015548 HMDB C14H22N6O5 WPVFJKSGQUFQAP-GKAPJAKFSA-N CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O 926 0.862 950 980 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 1.9
ALA PRO MSI2A InSource 0.631 458.1868 [M+H]+ 20 0.211 21386380 0.984 Ala Pro METLIN:23860 METLIN C8H14N2O3 WPWUFUBLGADILS-UHFFFAOYSA-N C(N)(C)C(=O)N1C(CCC1)C(=O)O 580 0.744 988 996 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.21
ECTOINE MSI2A Regular 1.312 143.0811 [M+H]+ 20 1.036 5113153 0.88 ectoine (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid Ectoine CHEBI:27592 ChEBI C6H10N2O2 WQXNXVUDBPYKBA-YFKPBYRVSA-N CC1=N[C@@H](CCN1)C(O)=O 211 0.704 445 999 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 0.89
TRIGONEOSIDE XB MSI2A InSource 7.455 506.3475 [M+H-H2O]+ 40 2.959 426592 0.985 Trigoneoside Xb 2-[(2-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,�.0�,�.0¹³,¹�]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol HMDB0036484 HMDB C45H76O19 WROHFEWGWYQNPP-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O 758 0.753 822 903 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroidal saponins 6.54
2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-FLUORO-11-HYDROXY-16-KETO-6,6,9,13-TETRAMETHYL-5,7-DIOXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSA-14,17-DIEN-8-YL]-2-KETO-ACETIC ACID MSI2A Regular 5.246 449.1983 [M+H]+ 20 3.2 496495 1 UNII-7QF3AM1P67 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-16-keto-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-dien-8-yl]-2-keto-acetic acid 22798797 PubChem C24H29FO7 WSNWGUDQZFLDGP-DGGKRYAMSA-N C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)C(=O)O)CCC5=CC(=O)C=C[C@@]53C)F)O 865 0.826 897 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 5.46
(E)-3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER MSI2A InSource 3.686 337.1872 [M+H-C6H12O6]+ 40 2.663 3344905 0.928 Sibiricose A6 (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid [(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] ester 6326021 PubChem C23H32O15 WTCVROXOIQEIRC-IBVGEFGBSA-N COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O 924 0.842 954 977 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.09
2-AMINO-3-(3,4-DIHYDROXYPHENYL)PROPANOIC ACID MSI2A Regular 1.035 181.0488 [M+H-NH3]+ 20 1.891 1180010 0.574 DL-Dopa 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid HMDB0000609 HMDB C9H11NO4 WTDRDQBEARUVNC-UHFFFAOYSA-N NC(CC1=CC=C(O)C(O)=C1)C(O)=O 506 0.681 644 720 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 1.15
TRIS(2-BUTOXYETHYL) PHOSPHATE MSI2A Regular 9.251 399.2504 [M+H]+ 20 1.567 24715387 0.969 tris(2-butoxyethyl) phosphate tris(2-butoxyethyl) phosphate CHEBI:35038 ChEBI C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 978 0.849 982 983 NIST17 MSMS Organic compounds Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Trialkyl phosphates 8.63
(Z)-2-METHYLBUT-2-ENOIC ACID [(1AR,2S,2AS,5R,5AS,6S,7AS)-2-ACETOXY-5-HYDROXY-5-ISOPROPYL-2A,7A-DIMETHYL-2,3,4,5A,6,7-HEXAHYDRO-1AH-AZULENO[6,7-B]OXIREN-6-YL] ESTER MSI2A Regular 6.437 235.1685 [M+H-C7H12O4]+ 20 3.503 657366 0.58 [(1Ar,2S,2aS,5R,5aS,6S,7aS)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (Z)-2-methylbut-2-enoate (Z)-2-methylbut-2-enoic acid [(1aR,2S,2aS,5R,5aS,6S,7aS)-2-acetoxy-5-hydroxy-5-isopropyl-2a,7a-dimethyl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] ester 11876148 PubChem C22H34O6 WVPPLOSRTXOZAP-DFXOCPFWSA-N C/C=C(/C)C(=O)O[C@H]1C[C@]2([C@H](O2)[C@H]([C@@]3([C@@H]1[C@@](CC3)(C(C)C)O)C)OC(=O)C)C 682 0.827 786 822 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 7.41
2-[[4-(3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)-1-OXOPENTYL]AMINO]ACETIC ACID MSI2A Regular 7.437 432.3101 [M+H-H2O]+ 20 2.714 259386119 0.973 2-[[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-oxopentyl]amino]acetic acid CHEBI:91852 ChEBI C26H43NO5 WVULKSPCQVQLCU-UHFFFAOYSA-N CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C 822 0.808 918 923 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 7.33
1-(2-NITRO-1H-IMIDAZOL-1-YL)-3-(PIPERIDIN-1-YL)PROPAN-2-OL MSI2A InSource 2.069 182.1652 [M+H]+ 40 2.014 3383747 0.921 Pimonidazole 1-(2-nitro-1H-imidazol-1-yl)-3-(piperidin-1-yl)propan-2-ol DB12485 DrugBank C11H18N4O3 WVWOOAYQYLJEFD-UHFFFAOYSA-N OC(CN1C=CN=C1[N+]([O-])=O)CN1CCCCC1 629 0.701 811 905 NIST17 MSMS Organic compounds Organic 1,3-dipolar compounds Allyl-type 1,3-dipolar organic compounds Organic nitro compounds Nitroaromatic compounds 2.32
(3BETA)-HYDROXYCHOLEST-5-EN-26-OIC ACID MSI2A Regular 9.302 399.3266 [M+H-H2O]+ 40 2.986 644990 0.634 3beta-hydroxycholest-5-en-26-oic acid (3beta)-hydroxycholest-5-en-26-oic acid CHEBI:81014 ChEBI C27H44O3 WVXOMPRLWLXFAP-AMQKJUDNSA-N C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 837 0.845 899 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 10.28
2-(3,5-DIMETHOXYPHENOXY)ETHANOL MSI2A Regular 3.289 181.0858 [M+H-H2O]+ 40 3.037 415490 0.768 Floverine 2-(3,5-dimethoxyphenoxy)ethanol 71918 PubChem C10H14O4 WWCVTBASZDLZAC-UHFFFAOYSA-N COC1=CC(=CC(=C1)OCCO)OC 696 0.816 848 891 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 4.14
SPHINGOSINE MSI2A InSource 9.832 254.2483 [M+H-H2O]+ 40 2.87 548521 0.986 Sphingosine Sphing-4-enine Sphingosine LMSP01010001 LipidMaps C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N OC[C@@]([C@@](/C=C/CCCCCCCCCCCCC)(O)[H])(N)[H] 667 0.797 743 891 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 9.47
1-[(2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-1-BENZOFURAN-7-YL)OXY]-N-METHYLMETHANIMIDIC ACID MSI2A InSource 4.144 450.176 [M+H-C2H3NO]+ 40 2.851 6016767 0.954 3-Oxo-carbofuran 1-[(2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl)oxy]-N-methylmethanimidic acid HMDB0032776 HMDB C12H13NO4 WXNZYYXXILQTKX-UHFFFAOYSA-N CN=C(O)OC1=CC=CC2=C1OC(C)(C)C2=O 657 0.702 775 914 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzofurans NA Benzofurans 3.65
4-METHOXY-3,5-DIMETHYL-BENZOIC ACID MSI2A InSource 3.755 224.1281 [M+H-H2O]+ 40 2.012 2424712 0.773 3,5-Dimethyl-4-methoxybenzoic acid 4-methoxy-3,5-dimethyl-benzoic acid 88944 PubChem C10H12O3 WXVQURJGDUNJCS-UHFFFAOYSA-N CC1=CC(=CC(=C1OC)C)C(=O)O 888 0.773 906 947 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Methoxybenzoic acids and derivatives 3.5
(2R)-2-[[(2S)-2-AMINO-5-GUANIDINO-PENTANOYL]AMINO]-4-METHYL-VALERIC ACID MSI2A Regular 2.146 288.2029 [M+H]+ 40 0.474 1230042 0.962 (2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methylpentanoic acid (2R)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-valeric acid 92146624 PubChem C12H25N5O3 WYBVBIHNJWOLCJ-DTWKUNHWSA-N CC(C)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N 217 0.694 935 959 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.43
6-(2-HYDROXY-4-METHYLPHENYL)-2-METHYLHEPT-2-EN-4-ONE MSI2A Regular 7.254 135.0804 [M+H-C6H10O]+ 40 2.343 806350 0.624 Turmeronol B 6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one HMDB0037563 HMDB C15H20O2 WYIJOOQDLOBLCP-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1=C(O)C=C(C)C=C1 913 0.799 913 932 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 6.98
OXYMETAZOLINE MSI2A Regular 5.894 261.196 [M+H]+ 40 3.833 1858294 0.981 Oxymetazoline 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol Oxymetazoline HMDB0015070 HMDB C16H24N2O WYWIFABBXFUGLM-UHFFFAOYSA-N CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C 941 0.924 946 981 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Xylenes Xylenols 6.85
3-[N-(2-HYDROXYETHYL)ANILINO]PROPIONITRILE MSI2A InSource 3.864 176.1071 [M+H-H2O]+ 40 2.897 127090 0.656 Propanenitrile, 3-[(2-hydroxyethyl)phenylamino]- 3-[N-(2-hydroxyethyl)anilino]propionitrile 113349 PubChem C11H14N2O WZJJWQVBLSPALW-UHFFFAOYSA-N C1=CC=C(C=C1)N(CCC#N)CCO 692 0.658 794 858 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 3.77
10-AMINO-DECANOIC ACID MSI2A InSource 3.466 198.1482 [M+H-H2O]+ 20 3.289 409707 0.911 10-amino-decanoic acid LMFA01100002 LipidMaps C10H21NO2 XAUQWYHSQICPAZ-UHFFFAOYSA-N C(O)(=O)CCCCCCCCCN 515 0.673 681 857 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.68
(3S)-3-METHYL-OXACYCLOTETRADECAN-2-ONE MSI2A Regular 8.74 227.2009 [M+H]+ 20 3.274 630885 1 (3S)-3-Methyl-oxacyclotetradecan-2-one (3S)-3-methyl-oxacyclotetradecan-2-one 7076633 PubChem C14H26O2 XAWSKPSSJADZMX-ZDUSSCGKSA-N C[C@H]1CCCCCCCCCCCOC1=O 778 0.758 823 930 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 8.53
2-AMINO-2-CYCLOPENTYL-ACETIC ACID MSI2A Regular 2.016 144.102 [M+H]+ 80 2.515 5999508 0.964 2-Amino-2-cyclopentylacetic acid 2-amino-2-cyclopentyl-acetic acid 224366 PubChem C7H13NO2 XBPKRVHTESHFAA-UHFFFAOYSA-N C1CCC(C1)C(C(=O)O)N 912 0.836 935 995 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.14
N-(4-ACETAMIDOPHENYL)-2-ETHOXY-ACETAMIDE MSI2A InSource 3.173 239.139 [M+H]+ 40 2.853 25015157 0.844 N-(4-Acetamidophenyl)-2-ethoxyacetamide N-(4-acetamidophenyl)-2-ethoxy-acetamide 1729134 PubChem C12H16N2O3 XBYYRSFPNXOSEO-UHFFFAOYSA-N CCOCC(=O)NC1=CC=C(C=C1)NC(=O)C 650 0.689 727 824 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Acetanilides 3.7
(2R,3R,4S,5S,6R)-2-[(3-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)METHOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A InSource 5.086 372.238 [M+H-H2O]+ 40 2.779 782860 0.926 (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-[(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)methoxy]-6-methylol-tetrahydropyran-3,4,5-triol 129008985 PubChem C16H28O7 XCDBIENWUFNOHL-ZSABPLCXSA-N CC1=C(C(CCC1O)(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O 759 0.72 803 913 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 4.19
3-METHYLDIOXYINDOLE MSI2A Regular 1.802 146.0597 [M+H-H2O]+ 80 2.653 29594814 0.955 3-Methyldioxyindole 3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one 3-Methyldioxyindole HMDB0004186 HMDB C9H9NO2 XCHBYBKNFIOSBB-UHFFFAOYSA-N CC1(O)C(=O)NC2=CC=CC=C12 911 0.941 934 945 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Indolines 2.55
3-OXIDANYL-N-[(3S)-2-OXIDANYLIDENEOXOLAN-3-YL]OCTANAMIDE MSI2A InSource 3.591 256.1907 [M+H-2H2O]+ 40 3.385 2160808 0.91 3-Hydroxy-N-[(3S)-tetrahydro-2-oxo-3-furanyl]-octanamide 3-oxidanyl-N-[(3S)-2-oxidanylideneoxolan-3-yl]octanamide 66769741 PubChem C12H21NO4 XCZVBYOXRSFQBH-AXDSSHIGSA-N CCCCCC(CC(=O)N[C@H]1CCOC1=O)O 803 0.78 845 927 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 4.12
KAWAIN MSI2A Regular 6.15 213.091 [M+H-H2O]+ 40 1.741 34098117 0.966 Kawain CHEBI:6117 ChEBI C14H14O3 XEAQIWGXBXCYFX-GUOLPTJISA-N COC1=CC(=O)O[C@H](C1)C=Cc1ccccc1 777 0.778 894 897 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Kavalactones NA Kavalactones 6.42
(Z,9S,10S)-9,10-DIHYDROXYOCTADEC-12-ENOIC ACID MSI2A Regular 7.702 297.2411 [M+H-H2O]+ 20 3.658 8438239 0.982 (9S,10S,12Z)-9,10-Dihydroxy-12-octadecenoic acid (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoic acid 25320858 PubChem C18H34O4 XEBKSQSGNGRGDW-CJWPDFJNSA-N CCCCC/C=CC[C@@H]([C@H](CCCCCCCC(=O)O)O)O 850 0.804 878 888 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.08
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID ISOPROPYL ESTER MSI2A Regular 11.671 323.2939 [M+H]+ 20 3.651 45562010 0.983 Isopropyl linoleate (9Z,12Z)-octadeca-9,12-dienoic acid isopropyl ester 5352860 PubChem C21H38O2 XEIOPEQGDSYOIH-MURFETPASA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OC(C)C 768 0.794 797 956 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11.76
(5S,9R)-5,9-DIMETHYL-14-METHYLOL-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENE-5-CARBOXYLIC ACID MSI2A Regular 6.713 301.2155 [M+H-H2O]+ 20 3.563 13200792 0.905 MEGxp0_000903 (5S,9R)-5,9-dimethyl-14-methylol-tetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid 24094137 PubChem C20H30O3 XEQHVCXFKPCQNM-DPARUAOCSA-N C[C@]12CCC[C@](C1CCC34C2CCC(C3)C(=C4)CO)(C)C(=O)O 745 0.744 773 806 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 6.85
6-HYDROXY-4,4,7A-TRIMETHYL-6,7-DIHYDRO-5H-BENZOFURAN-2-ONE MSI2A Regular 4.144 197.1169 [M+H]+ 20 2.073 40282124 0.976 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-6-hydroxy-4,4,7a-trimethyl- 6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one 14334 PubChem C11H16O3 XEVQXKKKAVVSMW-UHFFFAOYSA-N CC1(CC(CC2(C1=CC(=O)O2)C)O)C 954 0.962 970 970 MONA Organic compounds Organoheterocyclic compounds Benzofurans Benzofurans 4.35
1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE MSI2A InSource 4.58 608.386 [M+H+NH3]+ 20 1.954 395126189 0.968 18-crown-6 1,4,7,10,13,16-hexaoxacyclooctadecane CHEBI:32397 ChEBI C12H24O6 XEZNGIUYQVAUSS-UHFFFAOYSA-N C1COCCOCCOCCOCCOCCO1 829 0.67 876 940 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Dialkyl ethers 4.61
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID MSI2A Regular 2.007 206.0812 [M+H]+ 40 2.348 51804320 0.969 Indolelactic acid 2-hydroxy-3-(1H-indol-3-yl)propanoic acid HMDB0000671 HMDB C11H11NO3 XGILAAMKEQUXLS-UHFFFAOYSA-N OC(CC1=CNC2=C1C=CC=C2)C(O)=O 967 0.858 972 990 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 2.65
ACETIC ACID [(3S,8S,9R,10R,14R)-9,10,19-TRIHYDROXY-5-METHYL-12-METHYLENE-7-AZAHEPTACYCLO[9.6.2.01,8.05,17.07,16.09,14.014,18]NONADECAN-3-YL] ESTER MSI2A InSource 4.981 351.2154 [M+H-H2O]+ 40 3.974 1601344 0.394 [(3S,8S,9R,10R,14R)-9,10,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate acetic acid [(3S,8S,9R,10R,14R)-9,10,19-trihydroxy-5-methyl-12-methylene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] ester 145994512 PubChem C22H29NO5 XGTNTUKODZZCGL-FUDXYIDMSA-N CC(=O)O[C@H]1CC2(CN3[C@@H]4[C@]5([C@@H](C6C(C7[C@]5(CC3C2C47C1)CC6=C)O)O)O)C 542 0.65 676 851 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Villanovane, atisane, trachylobane or helvifulvane diterpenoids 5.15
BEHENOYL-EA MSI2A Regular 13.281 384.3828 [M+H]+ 20 2.231 332068 0.845 Behenoyl-EA N-(Docosanoyl)-ethanolamine Behenoyl-EA LMFA08040052 LipidMaps C24H49NO2 XHFWUECSNJWBJU-UHFFFAOYSA-N C(CCCCCCCC)CCCCCCCCCCCCC(NCCO)=O 250 0.678 486 728 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 12.82
[(2R,3S,4R,5R,6R)-5-AMINO-3,4,6-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]METHYL DIHYDROGEN PHOSPHATE MSI2A InSource 1.228 226.1073 [M+H-H7O6P]+ 40 2.965 721967 0.92 Beta-Glucosamine-6-Phosphate [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate 9838047 PubChem C6H14NO8P XHMJOUIAFHJHBW-QZABAPFNSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OP(=O)(O)O 488 0.726 609 935 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Hexose phosphates 0.8
[(2R)-2,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY][2-(DIMETHYLAMINO)ETHOXY]PHOSPHINIC ACID MSI2A InSource 11.434 353.3525 [M+H]+ 40 1.57 1285577 0.554 PE-NMe2(18:1(9Z)/18:1(9Z)) [(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(dimethylamino)ethoxy]phosphinic acid HMDB0010564 HMDB C43H82NO8P XHPZRQBHFOVLEJ-UNUIOPIBSA-N CCCCCCCCC=C/CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 606 0.725 848 897 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Dimethylphosphatidylethanolamines 12.04
1-BENZYL-5-KETO-PYRROLIDINE-3-CARBOHYDRAZIDE MSI2A InSource 3.329 178.1225 [M+H]+ 40 1.008 3099965 0.897 1-Benzyl-5-oxopyrrolidine-3-carbohydrazide 1-benzyl-5-keto-pyrrolidine-3-carbohydrazide 2764126 PubChem C12H15N3O2 XHZSIPQGQQCXRH-UHFFFAOYSA-N C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)NN 540 0.739 987 998 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidine carboxylic acids and derivatives Pyrrolidinecarboxamides 2.75
(2S,3S)-2-[(2S)-2-AMINO-4-CARBAMOYLBUTANAMIDO]-3-METHYLPENTANOIC ACID MSI2A Regular 1.652 260.1605 [M+H]+ 20 2.041 25252164 0.984 Glutaminylisoleucine (2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanoic acid HMDB0028800 HMDB C11H21N3O4 XITLYYAIPBBHPX-ZKWXMUAHSA-N CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(O)=O 986 0.882 949 953 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.5
4,6-CHOLESTADIENONE MSI2A Regular 10.12 365.3204 [M+H-H2O]+ 40 3.477 1623931 0.894 Cholesta-4,6-dien-3-one (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-6,8-dien-5-one 4,6-cholestadienone HMDB0002394 HMDB C27H42O XIWMRKFKSRYSIJ-GYKMGIIDSA-N [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C 859 0.767 841 868 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.76
N-ACETYLHISTAMINE MSI2A Regular 1.506 154.0973 [M+H]+ 40 1.608 41480099 0.939 N-Acetylhistamine N-[2-(1H-imidazol-5-yl)ethyl]acetamide N-Acetylhistamine HMDB0013253 HMDB C7H11N3O XJWPISBUKWZALE-UHFFFAOYSA-N CC(=O)NCCC1=CN=CN1 939 0.864 974 993 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives N-acetyl-2-arylethylamines 2.13
(8Z,11Z,14Z)-EICOSA-8,11,14-TRIENOIC ACID ETHYL ESTER MSI2A Regular 11.644 335.2939 [M+H]+ 20 3.668 3805055 0.969 Ethyl dihomo-gamma-linolenate (8Z,11Z,14Z)-eicosa-8,11,14-trienoic acid ethyl ester 6443558 PubChem C22H38O2 XJXHWCQMUAZGAN-ORZIMQNZSA-N CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OCC 798 0.784 835 913 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 12.02
(~{Z},12~{R})-12-HYDROXYOCTADEC-9-ENOIC ACID METHYL ESTER MSI2A InSource 11.958 228.1957 [M+H-H2O]+ 20 3.184 48808752 0.935 Methyl ricinoleate (~{Z},12~{R})-12-hydroxyoctadec-9-enoic acid methyl ester 5354133 PubChem C19H36O3 XKGDWZQXVZSXAO-ADYSOMBNSA-N CCCCCC[C@H](C/C=CCCCCCCCC(=O)OC)O 818 0.794 842 869 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 11.09
N-METHYL-L-GLUTAMIC ACID MSI2A Regular 0.527 162.0757 [M+H]+ 20 2.316 471213 0.963 N-methyl-L-glutamic Acid (2S)-2-(methylamino)pentanedioic acid N-methyl-L-glutamic acid HMDB0062660 HMDB C6H11NO4 XLBVNMSMFQMKEY-BYPYZUCNSA-N CN[C@@H](CCC(O)=O)C(O)=O 753 0.654 813 879 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.84
L-HISTIDYL-L-PHENYLALANINE MSI2A Regular 2.565 303.1447 [M+H]+ 20 1.455 1228399 0.939 His-Phe L-histidyl-L-phenylalanine CHEBI:141438 ChEBI C15H18N4O3 XMAUFHMAAVTODF-STQMWFEESA-N C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)CC=2C=CC=CC2 922 0.862 965 984 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.82
5ALPHA-PREGNANE-3,20-DIONE MSI2A Regular 7.341 241.1953 [M+H-C3H8O2]+ 40 3.139 235359 0.917 5a-Pregnane-3,20-dione (1S,2S,7S,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-5-one 5alpha-pregnane-3,20-dione HMDB0003759 HMDB C21H32O2 XMRPGKVKISIQBV-BJMCWZGWSA-N [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C 649 0.75 802 882 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.89
2-(DIMETHYLAMINO)-7H-HYPOXANTHINE MSI2A Regular 2.067 180.088 [M+H]+ 40 2.963 2704504 0.928 N2,N2-Dimethylguanine 2-(dimethylamino)-7H-hypoxanthine 135418794 PubChem C7H9N5O XMSMHKMPBNTBOD-UHFFFAOYSA-N CN(C)C1=NC2=C(C(=O)N1)NC=N2 816 0.807 872 955 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Hypoxanthines 2.31
TRANS-3-HYDROXYCOTININE MSI2A Regular 2.355 193.0971 [M+H]+ 40 1.524 6498414 0.967 trans-3-hydroxycotinine (3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one trans-3-hydroxycotinine CHEBI:71182 ChEBI C10H12N2O2 XOKCJXZZNAUIQN-DTWKUNHWSA-N [H][C@]1(C[C@@H](O)C(=O)N1C)c1cccnc1 843 0.758 953 977 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 2.86
NAPHTHORESORCINOL MSI2A InSource 4.812 354.1007 [M+H]+ 40 3.363 734697 0.493 1,3-Naphthalenediol naphthoresorcinol 8601 PubChem C10H8O2 XOOMNEFVDUTJPP-UHFFFAOYSA-N C1=CC=C2C(=C1)C=C(C=C2O)O 586 0.657 714 941 NIST17 MSMS Organic compounds Benzenoids Naphthalenes Naphthols and derivatives Naphthols and derivatives 4
4-HYDROXY-6-[2-(2-METHYL-1,2,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALEN-1-YL)ETHYL]TETRAHYDROPYRAN-2-ONE MSI2A InSource 8.685 436.3059 [2M+H]+ 40 2.816 1801334 1 4-Hydroxy-6-[2-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]oxan-2-one 4-hydroxy-6-[2-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]tetrahydropyran-2-one 45359535 PubChem C18H28O3 XQUGJIFOYBNDBQ-UHFFFAOYSA-N CC1C=CC2CCCCC2C1CCC3CC(CC(=O)O3)O 899 0.835 917 969 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 7.71
20-HYDROXY-PGF2ALPHA MSI2A Regular 5.457 353.2306 [M+H-H2O]+ 40 3.621 659086 0.808 20-hydroxy-PGF2alpha 9S,11S,15S,20-tetrahydroxy-5Z,13E-prostadienoic acid 20-hydroxy-PGF2alpha LMFA03010029 LipidMaps C20H34O6 XQXUYZDBZCLAQO-UNKHNRNISA-N [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=CCCCC(O)=O)/C=C/[C@H](CCCCCO)O 778 0.742 840 913 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 4.87
(2S,4S)-4-CYCLOHEXYLPROLINE MSI2A Regular 4.893 198.1489 [M+H]+ 40 2.122 1381309 0.943 trans-4-Cyclohexyl-L-proline (2S,4S)-4-cyclohexylproline 9815559 PubChem C11H19NO2 XRZWVSXEDRYQGC-ZJUUUORDSA-N C1CCC(CC1)[C@@H]2C[C@H](NC2)C(=O)O 500 0.741 620 769 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.1
11Z,14Z-EICOSADIENOIC ACID MSI2A InSource 12.086 305.2833 [M+H-H2O]+ 20 3.289 1121484 0.96 Eicosadienoic acid (11Z,14Z)-icosa-11,14-dienoic acid 11Z,14Z-Eicosadienoic acid HMDB0005060 HMDB C20H36O2 XSXIVVZCUAHUJO-HZJYTTRNSA-N CCCCCC=C/CC=C/CCCCCCCCCC(O)=O 622 0.664 651 836 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.38
(3S,4AR,6AR,6BS,8AS,11R,12S,12AS,14AR,14BR)-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,12,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-OL MSI2A InSource 11.425 599.4502 [M+H]+ 40 3.24 159835 0.642 Uvaol (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol HMDB0002391 HMDB C30H50O2 XUARCIYIVXVTAE-ZAPOICBTSA-N [H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] 704 0.684 777 922 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.18
(E)-3-(4-METHOXYPHENYL)-1-PHENYL-PROP-2-EN-1-ONE MSI2A InSource 7.107 289.1625 [M+H-C7H8O]+ 40 2.405 2414280 0.683 4-Methoxychalcone (E)-3-(4-methoxyphenyl)-1-phenyl-prop-2-en-1-one 641819 PubChem C16H14O2 XUFXKBJMCRJATM-FMIVXFBMSA-N COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2 622 0.672 743 911 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Retrochalcones 6.52
ATORVASTATIN MSI2A Regular 6.637 559.2604 [M+H]+ 40 3.85 138842359 0.98 Atorvastatin (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid Atorvastatin HMDB0005006 HMDB C33H35FN2O5 XUKUURHRXDUEBC-KAYWLYCHSA-N CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 917 0.839 938 943 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles 7.61
3-HYDROXY-2-[(Z)-OCT-2-ENYL]GLUTARIC ACID MSI2A Regular 3.195 241.1427 [M+H-H2O]+ 20 3.803 443167 0.765 3-Hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid 3-hydroxy-2-[(Z)-oct-2-enyl]glutaric acid 71694415 PubChem C13H22O5 XULHQOQSIFECQQ-SREVYHEPSA-N CCCCC/C=CCC(C(CC(=O)O)O)C(=O)O 556 0.743 697 802 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 3.64
4-PHENOXYBUTYLAMINE MSI2A InSource 4.876 337.2124 [2M+H]+ 40 2.395 530880 0.81 4-Phenoxybutan-1-amine 4-phenoxybutylamine 116240 PubChem C10H15NO XUOBVRURUPUPHB-UHFFFAOYSA-N C1=CC=C(C=C1)OCCCCN 707 0.664 813 923 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Phenol ethers 4.42
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-2-PYRIDYL)METHYLTHIO]-1H-BENZIMIDAZOLE MSI2A Regular 6.389 330.1274 [M+H]+ 40 3.161 1132207 0.943 UFIPRAZOLE 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]-1H-benzimidazole 155794 PubChem C17H19N3O2S XURCIPRUUASYLR-UHFFFAOYSA-N CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)OC 907 0.895 937 953 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles NA Benzimidazoles 6.6
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE MSI2A Regular 1.285 132.1014 [M+H-C2H3NO]+ 20 0.178 111782947 0.977 2-(2-azaniumylethanoylamino)hexanoate 2-[(2-ammonioacetyl)amino]hexanoate 53448595 PubChem C8H16N2O3 XVUIZOUTLADVIH-UHFFFAOYSA-N CCCCC(C(=O)[O-])NC(=O)C[NH3+] 625 0.827 989 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.52
CER(D18:1/20:0) MSI2A InSource 13.245 583.5485 [M+H-H2O]+ 40 2.857 587498 0.826 Ceramide (d18:1/20:0) N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide Cer(d18:1/20:0) HMDB0004951 HMDB C38H75NO3 XWBWIAOWSABHFI-NUKVNZTCSA-N CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)C=CCCCCCCCCCCCCC 785 0.706 862 933 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.41
2-ANILINOPROPIONIC ACID MSI2A InSource 2.185 313.155 [M+H]+ 40 1.129 6462872 0.857 2-(Phenylamino)propanoic acid 2-anilinopropionic acid 2760357 PubChem C9H11NO2 XWKAVQKJQBISOL-UHFFFAOYSA-N CC(C(=O)O)NC1=CC=CC=C1 424 0.652 876 978 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.38
L-LEUCYL-L-HISTIDINE MSI2A Regular 2.063 269.1607 [M+H]+ 20 1.526 2123984 0.818 Leu-His L-leucyl-L-histidine CHEBI:74539 ChEBI C12H20N4O3 XWOBNBRUDDUEEY-UWVGGRQHSA-N CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O 883 0.897 961 986 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.07
4-(2,5-DIMETHYLPHENYL)-4-KETO-BUTYRIC ACID MSI2A InSource 4.89 303.2279 [M+H]+ 40 2.709 299126 0.818 4-(2,5-Dimethylphenyl)-4-oxobutanoic acid 4-(2,5-dimethylphenyl)-4-keto-butyric acid 220095 PubChem C12H14O3 XWTZKGVORJIFAF-UHFFFAOYSA-N CC1=CC(=C(C=C1)C)C(=O)CCC(=O)O 759 0.66 802 969 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 4.67
(3R,5S,8S,9S,10S,13S,14S,17S)-3-HYDROXY-17-(2-HYDROXYACETYL)-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-11-ONE MSI2A InSource 5.406 387.2742 [M+H-3H2O]+ 40 4.027 2482138 0.573 Alphadolone (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one 9798416 PubChem C21H32O4 XWYBFXIUISNTQG-VKMGZQQJSA-N C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O 925 0.906 933 968 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 6.32
(2-{[(2R)-2,3-BIS[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2A InSource 11.51 506.3602 [M+H]+ 40 2.334 355041 1 PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) (2-{[(2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0008206 HMDB C44H76NO8P XXKFQTJOJZELMD-JICBSJGISA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 822 0.687 845 981 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.28
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-TETRAMETHYLSPIRO[5-OXAPENTACYCLO[10.8.0.02,9.04,8.013,18]EICOSANE-6,2'-PIPERIDINE]-16-OL MSI2A Regular 10.964 416.3526 [M+H]+ 80 3.301 26001161 0.995 Tomatidine (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-piperidine]-16-ol 65576 PubChem C27H45NO2 XYNPYHXGMWJBLV-VXPJTDKGSA-N C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 954 0.843 938 943 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Spirosolanes and derivatives 10.4
N-CARBAMOYLPUTRESCINE MSI2A InSource 0.8 115.0691 [M+H-NH3]+ 20 1.416 1845729 0.516 N-Carbamoylputrescine N-(4-aminobutyl)carbamimidic acid N-Carbamoylputrescine HMDB0033458 HMDB C5H13N3O YANFYYGANIYHGI-UHFFFAOYSA-N NCCCCNC(O)=N 422 0.743 661 958 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Isoureas 1.14
THEOBROMINE MSI2A Regular 2.195 181.0721 [M+H]+ 40 2.595 2426086 0.966 Theobromine 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Theobromine HMDB0002825 HMDB C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N CN1C=NC2=C1C(=O)NC(=O)N2C 523 0.747 731 874 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.16
CAR 8:1 MSI2A Regular 4.503 286.2006 [M]+ 20 1.447 7332732 0.994 CAR 8:1 MDLB:0026309 MS-DIAL LipidBlast C15H28NO4 YAZIZQKDCOMBCP-BQYQJAHWNA-O CCCC=CCCC(=O)OC(CC(O)=O)C[N+](C)(C)C 439 0.743 789 999 LipidBlast-Pos 5.33
(2S)-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]-4-METHYLPENTANOIC ACID MSI2A Regular 0.792 261.1445 [M+H]+ 20 2.097 4313620 0.907 Glutamylleucine (2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-methylpentanoic acid HMDB0028823 HMDB C11H20N2O5 YBAFDPFAUTYYRW-YUMQZZPRSA-N CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(O)=O 944 0.925 957 987 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.3
L-TRYPTOPHYL-L-THREONINE MSI2A Regular 2.668 306.1448 [M+H]+ 40 3.63 2269425 0.368 Trp-Thr L-tryptophyl-L-threonine CHEBI:141450 ChEBI C15H19N3O4 YBRHKUNWEYBZGT-WLTAIBSBSA-N C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)O)[C@@H](C)O 672 0.664 740 923 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 2.8
(2S)-1-[(2S)-2-AMINO-4-CARBOXYBUTANOYL]PYRROLIDINE-2-CARBOXYLIC ACID MSI2A InSource 1.161 227.1021 [M+H]+ 20 1.438 107263848 0.97 Glutamylproline (2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid HMDB0028827 HMDB C10H16N2O5 YBTCBQBIJKGSJP-BQBZGAKWSA-N N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O 851 0.757 943 952 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 0.98
2-[[(9~{Z},12~{Z})-OCTADECA-9,12-DIENOYL]AMINO]ACETIC ACID MSI2A Regular 9.663 338.2686 [M+H]+ 20 3.319 7891042 0.822 N-linoleoylglycine 2-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]acetic acid 6433346 PubChem C20H35NO3 YCRHZEHWEYAHCO-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)NCC(=O)O 962 0.898 971 981 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids 9.77
DIMETHYLARGININE MSI2A Regular 1.047 203.1498 [M+H]+ 20 2.987 29898364 0.636 Asymmetric dimethylarginine (2S)-2-amino-5-[(E)-[amino(dimethylamino)methylidene]amino]pentanoic acid Dimethylarginine HMDB0001539 HMDB C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N N[C@@H](CCCN=C(/N)N(C)C)C(O)=O 534 0.676 610 928 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Arginine and derivatives 1.19
CER(D18:1/16:0) MSI2A Regular 11.905 282.28 [M+H-C16H32O2]+ 20 3.429 537886 0.549 Ceramide (d18:1/16:0) N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide Cer(d18:1/16:0) HMDB0004949 HMDB C34H67NO3 YDNKGFDKKRUKPY-TURZORIXSA-N CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)C=CCCCCCCCCCCCCC 467 0.754 678 820 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.46
(1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID MSI2A Regular 0.541 174.0755 [M+H]+ 20 0.6 14663438 0.967 (1S,3R)-1-Aminocyclopentane-1,3-dicarboxylic acid (1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid 104766 PubChem C7H11NO4 YFYNOWXBIBKGHB-FBCQKBJTSA-N C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N 550 0.816 932 943 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 0.61
4-[2-[(1R,5R,8AS)-5,8A-DIMETHYL-2-METHYLENE-5-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYMETHYL]DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE MSI2A InSource 6.781 428.3009 [M+NH4]+ 40 2.802 1570692 0.993 MLS001143513 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-2H-furan-5-one 24980083 PubChem C26H40O8 YGCYRQKJYWQXHG-XWISJEPMSA-N C[C@]1(CCC[C@@]2(C1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O 849 0.826 873 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpene glycosides 7.11
7-METHYLURIC ACID MSI2A InSource 1.206 182.0672 [M+H]+ 80 1.989 8558230 0.97 7-Methyluric acid 7-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 7-Methyluric acid HMDB0011107 HMDB C6H6N4O3 YHNNPKUFPWLTOP-UHFFFAOYSA-N CN1C(=O)NC2=C1C(=O)NC(=O)N2 655 0.824 834 946 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 1.4
(2-PHENYLPHENYL)METHANAMINE MSI2A Regular 7.5 167.0854 [M+H-NH3]+ 40 2.403 34435063 0.992 1-biphenyl-2-ylmethanamine (2-phenylphenyl)methanamine DB07412 DrugBank C13H13N YHXKXVFQHWJYOD-UHFFFAOYSA-N NCC1=C(C=CC=C1)C1=CC=CC=C1 944 0.876 952 954 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 6.7
4-DECYLPYRIDINE MSI2A InSource 9.587 200.0738 [M+H]+ 40 2.026 16369577 0.969 4-Decylpyridine 4-decylpyridine 13563860 PubChem C15H25N YHYRSCXMQFIFNC-UHFFFAOYSA-N CCCCCCCCCCC1=CC=NC=C1 913 0.802 929 952 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridines and derivatives 9.59
10-HYDROXYDECANOIC ACID MSI2A InSource 4.402 374.2539 [M+H-2H2O]+ 40 3.241 1661113 0.95 10-hydroxy capric acid 10-hydroxy-decanoic acid 10-hydroxydecanoic acid LMFA01050033 LipidMaps C10H20O3 YJCJVMMDTBEITC-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCO 749 0.685 776 974 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 3.84
2-(3-PYRIDYL)QUINUCLIDINE MSI2A InSource 4.329 188.0706 [M+H]+ 40 3.11 194427 0.735 2-(3-Pyridyl)-1,4-ethanopiperidine 2-(3-pyridyl)quinuclidine 10176454 PubChem C12H16N2 YJYPZLAZNIGNRP-UHFFFAOYSA-N C1CN2CCC1CC2C3=CN=CC=C3 560 0.657 736 831 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Alkaloids and derivatives 5.22
ECHINOCYSTIC ACID MSI2A Regular 10.809 427.357 [M+H-CH2O2]+ 40 3.38 13551422 0.988 Echinocystic acid CHEBI:4747 ChEBI C30H48O4 YKOPWPOFWMYZJZ-PRIAQAIDSA-N CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O 631 0.656 680 909 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.01
(3S,4S,9BR)-4-HYDROXY-3,6,9-TRIMETHYL-3,3A,4,5,9A,9B-HEXAHYDROAZULENO[4,5-B]FURAN-2,7-QUINONE MSI2A Regular 6.001 217.1219 [M+H-CH2O2]+ 20 2.363 1567151 0.679 (3S,4S,9Br)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione (3S,4S,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-quinone 20105820 PubChem C15H18O4 YMUOZXZDDBRJEP-GPSNSKMASA-N C[C@H]1C2[C@H](CC(=C3C([C@H]2OC1=O)C(=CC3=O)C)C)O 202 0.652 511 553 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 5.02
ACETIC ACID [(2S,3S)-4-KETO-2-(4-METHOXYPHENYL)-5-[2-(METHYLAMINO)ETHYL]-2,3-DIHYDRO-1,5-BENZOTHIAZEPIN-3-YL] ESTER MSI2A Regular 6.667 401.1531 [M+H]+ 40 1.795 72522354 0.972 N-Desmethyldiltiazem acetic acid [(2S,3S)-4-keto-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-3-yl] ester 107891 PubChem C21H24N2O4S YOMLDISQSWWYOT-UXHICEINSA-N CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCNC)C3=CC=C(C=C3)OC 828 0.798 942 943 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazepines NA Benzothiazepines 6.97
N4-(1-METHYLPIPERIDIN-4-YL)BENZENE-1,4-DIAMINE MSI2A InSource 4.388 223.144 [M+H-C4H9N]+ 40 2.515 3553160 0.985 N1-(1-Methylpiperidin-4-yl)benzene-1,4-diamine N4-(1-methylpiperidin-4-yl)benzene-1,4-diamine 43373466 PubChem C12H19N3 YOPVGZXLNXEQPU-UHFFFAOYSA-N CN1CCC(CC1)NC2=CC=C(C=C2)N 624 0.662 759 817 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Phenylalkylamines 4.85
L-LYSYL-L-VALINE MSI2A Regular 1.376 246.1807 [M+H]+ 20 2.428 3270473 0.845 Lys-Val L-lysyl-L-valine CHEBI:73607 ChEBI C11H23N3O3 YQAIUOWPSUOINN-IUCAKERBSA-N CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O 727 0.804 784 942 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.73
2-(2-CHLOROPHENYL)-2-(METHYLAMINO)CYCLOHEXAN-1-ONE MSI2A Regular 6.07 238.0994 [M+H]+ 20 2.406 990327 0.785 Ketamine 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one HMDB0015352 HMDB C13H16ClNO YQEZLKZALYSWHR-UHFFFAOYSA-N CNC1(CCCCC1=O)C1=CC=CC=C1Cl 857 0.872 898 957 MONA Organic compounds Benzenoids Benzene and substituted derivatives Halobenzenes Chlorobenzenes 6.57
3-OXO-N-[(3S)-2-OXOTETRAHYDROFURAN-3-YL]TETRADECANAMIDE MSI2A Regular 8.028 225.1848 [M+H-C4H7O2N]+ 20 3.335 386689 1 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]tetradecanamide 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]tetradecanamide CHEBI:84459 ChEBI C18H31NO4 YQFJJDSGBAAUPW-INIZCTEOSA-N CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O 422 0.67 641 670 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 8.34
3-OXOOCTADECANOIC ACID MSI2A Regular 10.951 299.2575 [M+H]+ 20 3.012 1356365 0.869 3-Oxooctadecanoic acid 3-oxooctadecanoic acid HMDB0010736 HMDB C18H34O3 YQGGUZWHNVQJMF-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(O)=O 357 0.737 572 707 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.25
FASCICULOL C MSI2A Regular 7.303 473.3639 [M+H-2H2O]+ 40 3.809 1014446 0.515 Fasciculol C 2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-1(10)-ene-4,5,16-triol HMDB0035853 HMDB C30H52O6 YRXIDKUVBPMNRA-UHFFFAOYSA-N CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 845 0.845 882 955 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 8.05
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE MSI2A InSource 8.229 454.1424 [M+H]+ 40 3.466 378401 0.814 UNII-64ISP9XR7D (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1-methylene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one 21122995 PubChem C20H30O2 YSEVFKWFUGTGAQ-MCMLKMLFSA-N C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C(=C)C[C@H](C4)O)C 852 0.843 877 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.98
L-VALYL-L-METHIONINE MSI2A InSource 2.761 249.1236 [M+H]+ 20 1.456 7020743 0.926 Val-Met L-valyl-L-methionine CHEBI:75015 ChEBI C10H20N2O3S YSGSDAIMSCVPHG-YUMQZZPRSA-N CSCC[C@H](NC(=O)[C@@H](N)C(C)C)C(O)=O 901 0.886 961 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.78
5-HYDROXYLYSINE MSI2A Regular 0.716 145.0967 [M+H-H2O]+ 20 1.4 7191340 0.914 5-hydroxylysine 5-hydroxylysine CHEBI:60175 ChEBI C6H14N2O3 YSMODUONRAFBET-UHFFFAOYSA-N NCC(O)CCC(N)C(O)=O 367 0.702 500 529 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acids 0.85
2-CYCLOHEXYL-2-OXIDANYL-2-PHENYL-ETHANOIC ACID MSI2A InSource 5.527 173.1172 [M+H-H2O]+ 40 2.774 289432 0.839 2-Cyclohexyl-2-hydroxy-2-phenylacetic acid 2-cyclohexyl-2-oxidanyl-2-phenyl-ethanoic acid 97700 PubChem C14H18O3 YTRNSQPXEDGWMR-UHFFFAOYSA-N C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O 816 0.733 879 923 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 5.05
(2S,3R,4S,5S,6R)-2-(3-HYDROXY-5-METHYL-PHENOXY)-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL MSI2A Regular 2.061 191.0704 [M+H-C2H8O4]+ 20 2.271 2080179 0.414 Orcinol glucoside (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methyl-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol 12315192 PubChem C13H18O7 YTXIGTCAQNODGD-UJPOAAIJSA-N CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O 413 0.666 629 660 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 2.44
METHYL 5-AMINO-4-OXOPENTANOATE MSI2A Regular 1.19 114.0545 [M+H-CH4O]+ 20 1.551 763724 0.646 Methyl aminolevulinate methyl 5-amino-4-oxopentanoate HMDB0015127 HMDB C6H11NO3 YUUAYBAIHCDHHD-UHFFFAOYSA-N COC(=O)CCC(=O)CN 273 0.786 558 660 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Delta amino acids and derivatives 1.66
3-(3-NITROPHENYL)-5-PHENETHYL-1,2,4-OXADIAZOLE MSI2A InSource 6.517 224.129 [M+H]+ 40 2.068 332259 0.799 3-(3-Nitrophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole 3-(3-nitrophenyl)-5-phenethyl-1,2,4-oxadiazole 702953 PubChem C16H13N3O3 YVPDFWGUWBVCBF-UHFFFAOYSA-N C1=CC=C(C=C1)CCC2=NC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-] 600 0.71 786 846 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Oxadiazoles 1,2,4-oxadiazoles 5.99
(E)-3-(5-ISOPROPYL-3-KETO-4,5,6,7-TETRAHYDRO-1H-ISOBENZOFURAN-4-YL)-2-METHYLOL-ACRYLIC ACID MSI2A Regular 3.851 245.1171 [M+H-2H2O]+ 40 2.98 209482 0.627 MCULE-5787926051 (E)-3-(5-isopropyl-3-keto-4,5,6,7-tetrahydro-1H-isobenzofuran-4-yl)-2-methylol-acrylic acid 45782757 PubChem C15H20O5 YWASZTJGPFRWMW-BJMVGYQFSA-N CC(C)C1CCC2=C(C1/C=C(CO)/C(=O)O)C(=O)OC2 652 0.655 783 860 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 4.63
(1R,4S,5R,9S,10R,13S)-5,9-DIMETHYL-14-METHYLENE-13-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL] ESTER MSI2A InSource 4.874 221.138 [M+NH4]+ 40 2.607 162839 0.774 Rubusoside (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester 24721373 PubChem C32H50O13 YWPVROCHNBYFTP-OSHKXICASA-N C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O 837 0.766 865 956 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Steviol glycosides 5.87
MYRISTOLEIC ACID MSI2A Regular 8.736 227.2005 [M+H]+ 20 3.326 5386451 0.978 Myristoleic acid (9Z)-tetradec-9-enoic acid Myristoleic acid HMDB0002000 HMDB C14H26O2 YWWVWXASSLXJHU-WAYWQWQTSA-N CCCCC=C/CCCCCCCC(O)=O 869 0.886 887 932 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 8.59
(3,6-DIMETHYLPYRIDAZIN-4-YL)AMINE MSI2A Regular 3.475 124.0868 [M+H]+ 40 2.737 191377 0.845 3,6-Dimethylpyridazin-4-amine (3,6-dimethylpyridazin-4-yl)amine 252956 PubChem C6H9N3 YYLLDNULVPDUGN-UHFFFAOYSA-N CC1=CC(=C(N=N1)C)N 630 0.654 776 842 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazines Pyridazines and derivatives Aminopyridazines 3.26
16-A-HYDROXYPREGNENOLONE MSI2A InSource 6.949 537.3898 [M+H-2H2O]+ 40 3.672 5326800 0.999 16-a-Hydroxypregnenolone 1-[(1S,2R,5S,10S,11S,13R,14R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-en-14-yl]ethan-1-one HMDB0000315 HMDB C21H32O3 ZAKJZPQDUPCXSD-YRWKUUEZSA-N [H][C@@]12C[C@@H](O)[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 802 0.815 845 963 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.01
1A,1B-DIHOMO-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOIC ACID MSI2A InSource 6.486 490.2138 [M+H-H2O]+ 40 3.445 183734 0.914 1a,1b-dihomo-PGF2alpha 1a,1b-dihomo-9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid LMFA03010157 LipidMaps C22H38O5 ZCTAOAWRUXSOQF-GWSKAPOCSA-N [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=CCCCCCC(O)=O)/C=C/[C@H](CCCCC)O 642 0.673 733 904 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 7.07
(1S)-2-METHYL-4-OXO-3-(PROP-2-EN-1-YL)CYCLOPENT-2-EN-1-YL (1R,3R)-2,2-DIMETHYL-3-(2-METHYLPROP-1-EN-1-YL)CYCLOPROPANECARBOXYLATE MSI2A InSource 7.41 134.9964 [M+H-C10H16O2]+ 20 2.286 266634 0.6 (+)-trans-(S)-allethrin (1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate LMPR0102060006 LipidMaps C19H26O3 ZCVAOQKBXKSDMS-PVAVHDDUSA-N C1(C)=C(CC=C)C(C[C@@H]1OC([C@@H]2[C@H](C2(C)C)C=C(C)C)=O)=O 754 0.706 825 935 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Pyrethroids 8.19
(2S)-2-{[(5S)-5-AMINO-5-CARBOXYPENTYL]AMINO}PENTANEDIOIC ACID MSI2A Regular 0.552 259.1284 [M+H-H2O]+ 20 1.237 6400752 0.975 L-saccharopinate(1-) (2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid HMDB0062698 HMDB C11H20N2O6 ZDGJAHTZVHVLOT-UHFFFAOYSA-N NC(CCCCNC(CCC(O)=O)C(O)=O)C(O)=O 900 0.932 944 950 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Glutamic acid and derivatives 0.98
(2S)-2-AMINO-5-GUANIDINO-VALERIC ACID METHYL ESTER MSI2A InSource 0.835 158.0923 [M+H-NH3]+ 40 1.68 1028467 0.713 Methyl L-argininate (2S)-2-amino-5-guanidino-valeric acid methyl ester 92932 PubChem C7H16N4O2 ZDLDXNCMJBOYJV-YFKPBYRVSA-N COC(=O)[C@H](CCCN=C(N)N)N 551 0.724 935 988 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 1.79
2-HYDROXYFLUORENE MSI2A Regular 6.064 183.0806 [M+H]+ 80 3.067 37041936 0.968 2-Hydroxyfluorene 9H-fluoren-2-ol 2-Hydroxyfluorene HMDB0013163 HMDB C13H10O ZDOIAPGLORMKTR-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1=CC=CC=C1C2 941 0.858 954 960 NIST17 MSMS Organic compounds Benzenoids Fluorenes NA Fluorenes 6.3
N-(4-BROMOPHENYL)ISONIPECOTAMIDE MSI2A InSource 4.445 150.055 [M+H-C6H6BrN]+ 40 3.034 174309 0.686 N-(4-Bromophenyl)piperidine-4-carboxamide N-(4-bromophenyl)isonipecotamide 11781027 PubChem C12H15BrN2O ZEIHWXAWUVDDRI-UHFFFAOYSA-N C1CNCCC1C(=O)NC2=CC=C(C=C2)Br 690 0.683 783 879 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 5.23
6,8-DIHYDROXY-8A-METHYL-3,5-DIMETHYLENE-3A,4,4A,6,7,8,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONE MSI2A InSource 3.983 273.1234 [2M+H]+ 40 3.181 572720 0.352 6,8-Dihydroxy-8a-methyl-3,5-dimethylenedecahydronaphtho[2,3-b]furan-2(3H)-one 6,8-dihydroxy-8a-methyl-3,5-dimethylene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one 3478764 PubChem C15H20O4 ZEIYNPAINVEWGP-UHFFFAOYSA-N CC12CC3C(CC1C(=C)C(CC2O)O)C(=C)C(=O)O3 804 0.766 848 910 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 4.8
(1-METHYL-2-PIPERIDINO-ETHYL)AMINE MSI2A InSource 3.61 201.1959 [M+H]+ 20 1.522 82411598 0.887 alpha-Methylpiperidine-1-ethylamine (1-methyl-2-piperidino-ethyl)amine 118143 PubChem C8H18N2 ZFDABCDCTKLGOK-UHFFFAOYSA-N CC(CN1CCCCC1)N 247 0.755 481 721 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.52
METHYLIMIDAZOLEACETIC ACID MSI2A InSource 0.911 155.0814 [M+H]+ 40 1.84 2113311 0.963 Methylimidazoleacetic acid 2-(1-methyl-1H-imidazol-4-yl)acetic acid Methylimidazoleacetic acid HMDB0002820 HMDB C6H8N2O2 ZHCKPJGJQOPTLB-UHFFFAOYSA-N CN1C=NC(CC(O)=O)=C1 609 0.8 936 987 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Imidazolyl carboxylic acids and derivatives 1.32
2-METHYL-4-(METHYLAMINO)PHENOL MSI2A Regular 3.579 138.0913 [M+H]+ 40 2.644 415069 0.887 2-Methyl-4-(methylamino)phenol 2-methyl-4-(methylamino)phenol 37097 PubChem C8H11NO ZHTFQQMGQLXHQM-UHFFFAOYSA-N CC1=C(C=CC(=C1)NC)O 704 0.752 796 821 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Cresols Ortho cresols 3.56
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER MSI2A Regular 10.671 371.295 [M+H-2H2O]+ 40 3.266 6323260 0.978 Methyl 7-Deoxycholate (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester 229346 PubChem C25H42O4 ZHUOOEGSSFNTNP-JMKDMENQSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 983 0.915 983 993 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 9.69
(2E,4E,9Z,12Z)-1-PIPERIDINOOCTADECA-2,4,9,12-TETRAEN-1-ONE MSI2A InSource 12.622 348.3264 [M+H]+ 40 2.912 4699226 0.99 (2E,4E,9Z,12Z)-1-Piperidin-1-yloctadeca-2,4,9,12-tetraen-1-one (2E,4E,9Z,12Z)-1-piperidinooctadeca-2,4,9,12-tetraen-1-one 75528923 PubChem C23H37NO ZIEPIRVCAKINMK-GCGSHVELSA-N CCCCC/C=CC/C=CCCC/C=C/C=C/C(=O)N1CCCCC1 584 0.697 743 769 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines N-acylpiperidines N-acylpiperidines 11.69
9-HYDROXYFLUORENE-9-CARBOXYLIC ACID ETHYL ESTER MSI2A Regular 6.436 165.0692 [M+H-C3H6O3]+ 80 2.394 245391 0.893 Ethyl 9-hydroxyfluorene-9-carboxylate 9-hydroxyfluorene-9-carboxylic acid ethyl ester 239080 PubChem C16H14O3 ZIIRWAAFDVUMKT-UHFFFAOYSA-N CCOC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O 691 0.832 855 927 NIST20 HighRes MSMS Organic compounds Benzenoids Fluorenes Fluorenes 5.57
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID MSI2A Regular 5.865 223.1689 [M+H-CH2O2]+ 20 3.574 1668150 0.968 Acoric acid (3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid HMDB0038165 HMDB C15H24O4 ZIOCYJNRYIRTQD-ZETOZRRWSA-N CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O 849 0.862 870 898 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 5.23
L-PROLYL-L-LEUCINE MSI2A Regular 3.328 229.1545 [M+H]+ 40 0.092 15973963 0.939 Pro-Leu L-prolyl-L-leucine CHEBI:74791 ChEBI C11H20N2O3 ZKQOUHVVXABNDG-IUCAKERBSA-N CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(O)=O 607 0.732 983 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.64
3-[(E)-3,4-DIHYDROXY-3,5-DIMETHYL-HEPT-1-ENYL]-7,8-DIHYDROXY-7-METHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONE MSI2A Regular 5.67 221.1163 [M+H-C5H10O-CH2O2]+ 20 1.985 1439121 0.883 3-[(E)-3,4-Dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 3-[(E)-3,4-dihydroxy-3,5-dimethyl-hept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 23874477 PubChem C19H28O6 ZMOXNUGOJSHBRR-VOTSOKGWSA-N CCC(C)C(C(C)(/C=C/C1=CC2=CC(=O)C(C(C2CO1)O)(C)O)O)O 250 0.668 550 612 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaphilones Azaphilones 5.18
7ALPHA,24S-DIHYDROXYCHOLESTEROL MSI2A Regular 10.379 401.3405 [M+H-H2O]+ 20 1.865 8693946 0.966 (24S)-7alpha,24-Dihydroxycholesterol (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-ene-5,9-diol 7alpha,24S-dihydroxycholesterol HMDB0060136 HMDB C27H46O3 ZNCHPOYZMVVJCK-LIZWOPGQSA-N CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 562 0.676 732 747 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 10.61
2,5,8,11-TETRAOXATRIDECAN-13-OL MSI2A Regular 3.016 209.1376 [M+H]+ 20 2.428 214602 0.892 5S,6S-epoxy-15R-hydroxy-ETE 2,5,8,11-tetraoxatridecan-13-ol HMDB0062236 HMDB C9H20O5 ZNYRFEPBTVGZDN-UHFFFAOYSA-N COCCOCCOCCOCCO 507 0.721 749 998 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Ethers Polyethylene glycols 3.13
DIALLYLCYANAMIDE MSI2A InSource 2.735 211.1077 [M+H]+ 40 3.053 950122 0.806 Diallylcyanamide diallylcyanamide 10849 PubChem C7H10N2 ZOSAYFDMPYAZTB-UHFFFAOYSA-N C=CCN(CC=C)C#N 562 0.737 586 789 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds NA Organonitrogen compounds 3.65
(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2S,3S,4R,5R)-4-HYDROXY-2,5-DIMETHYLOL-2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROFURAN-3-YL] ESTER MSI2A Regular 2.147 177.0542 [M+H-C12H22O11]+ 20 1.405 4937430 0.806 Sibiricose A5 (E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] ester 6326020 PubChem C22H30O14 ZPEADZHVGOCGKH-YQTDNFGYSA-N COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O 958 0.952 983 987 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 2.63
9-[3,4-DIHYDROXY-5-(METHOXYMETHYL)TETRAHYDROFURAN-2-YL]-3H-PURIN-6-ONE MSI2A Regular 1.322 137.0457 [M+H-C6H10O4]+ 40 1.934 499996 0.91 9-[5-(methoxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purin-6-one 9-[3,4-dihydroxy-5-(methoxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one 18319470 PubChem C11H14N4O5 ZPSJPRVORZWSKK-UHFFFAOYSA-N COCC1C(C(C(O1)N2C=NC3=C2NC=NC3=O)O)O 858 0.798 903 975 NIST20 HighRes MSMS Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides 2.09
2-AMINO-3-(1H-IMIDAZOL-5-YL)PROPAN-1-OL MSI2A InSource 1.749 298.1758 [M+H]+ 40 1.624 5054905 0.877 histidinol 2-amino-3-(1H-imidazol-5-yl)propan-1-ol 776 PubChem C6H11N3O ZQISRDCJNBUVMM-UHFFFAOYSA-N C1=C(NC=N1)CC(CO)N 859 0.722 938 975 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 1.12
OLEIC ACID MSI2A Regular 11.251 265.2528 [M+H-H2O]+ 20 3.935 3659575 0.683 Oleic acid (9Z)-octadec-9-enoic acid Oleic acid HMDB0000207 HMDB C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N CCCCCCCCC=C/CCCCCCCC(O)=O 688 0.816 756 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.95
2-[4-(3,6,7-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTANOYLAMINO]ACETIC ACID MSI2A Regular 6.292 466.3146 [M+H]+ 20 2.066 1768638 0.64 AM022340 2-[4-(3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid 13955647 PubChem C26H43NO6 ZQYUKJFJPJDMMR-UHFFFAOYSA-N CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C 572 0.671 704 759 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 6.15
2-(2-PHENYLETHOXY)-6-{[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]METHYL}OXANE-3,4,5-TRIOL MSI2A Regular 3.735 434.2019 [M+H+NH3]+ 20 2.803 1763414 0.985 Phenylethyl primeveroside 2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol HMDB0041274 HMDB C19H28O10 ZRGXCWYRIBRSQA-UHFFFAOYSA-N OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O 953 0.905 965 985 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 3.08
L-ALANYL-L-ISOLEUCINE MSI2A Regular 2.185 203.1388 [M+H]+ 20 1.131 20165089 0.944 Ala-Ile L-alanyl-L-isoleucine CHEBI:73805 ChEBI C9H18N2O3 ZSOICJZJSRWNHX-ACZMJKKPSA-N CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(O)=O 874 0.844 981 994 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 1.52
(1S,2R,7R,9R,11R,12S)-1,5-DIMETHYL-2-METHYLOL-SPIRO[8-OXATRICYCLO[7.2.1.02,7]DODEC-5-ENE-12,2'-OXIRANE]-11-OL MSI2A Regular 4.494 267.158 [M+H]+ 20 2.975 1857306 0.919 Verrucarol (1S,2R,7R,9R,11R,12S)-1,5-dimethyl-2-methylol-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol 10038552 PubChem C15H22O4 ZSRVBNXAPSQDFY-OJVARPOJSA-N CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)CO 428 0.671 598 646 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Trichothecenes 5.38
1-O-(3ALPHA,7ALPHA-DIHYDROXY-24-OXO-5BETA-CHOLAN-24-YL)-BETA-D-GLUCOPYRANURONIC ACID MSI2A InSource 5.87 586.3584 [M+H-2H2O]+ 20 1.13 6438479 0.991 chenodeoxycholic acid 24-O-(beta-D-glucuronide) 1-O-(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)-beta-D-glucopyranuronic acid CHEBI:137790 ChEBI C30H48O10 ZTJBLIAPAIPNJE-BWGRGVIUSA-N C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C 717 0.65 919 956 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroid glucuronide conjugates 6.54
3,8A-DIMETHYL-5-METHYLENE-4A,6,7,8-TETRAHYDRO-4H-BENZO[F]BENZOFURAN-2-ONE MSI2A Regular 6.735 185.1326 [M+H-CH2O2]+ 40 2.775 220213 0.746 3,8a-Dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one 3,8a-dimethyl-5-methylene-4a,6,7,8-tetrahydro-4H-benzo[f]benzofuran-2-one 14448072 PubChem C15H18O2 ZTVSGQPHMUYCRS-UHFFFAOYSA-N CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C 734 0.768 867 922 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 6.45
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID MSI2A Regular 2.824 231.1122 [M+H]+ 20 2.035 128485584 0.976 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid HMDB0037942 HMDB C13H14N2O2 ZUPHXNBLQCSEIA-UHFFFAOYSA-N CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O 962 0.911 974 981 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Harmala alkaloids NA Harmala alkaloids 3.68
DIISODECYL PHTHALATE MSI2A Regular 13.351 447.3462 [M+H]+ 20 2.73 1250070 0.684 Diisodecyl phthalate CHEBI:34709 ChEBI C28H46O4 ZVFDTKUVRCTHQE-UHFFFAOYSA-N CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C 679 0.713 740 985 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 13.23
(3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-TETRAMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2A Regular 9.362 303.2667 [M+H-H2O]+ 20 3.736 387911 0.508 (3R,7S,8R,9S,10S,13S,14S,17S)-7,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol 131874227 PubChem C21H36O2 ZWQUPIDNCOVROC-BFNNIBCXSA-N C[C@H]1CC2C[C@@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C)O 646 0.722 711 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 8.48
(8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-8,11-DIENOIC ACID MSI2A Regular 10.016 305.2476 [M+H-H2O]+ 40 3.055 199710 0.826 (8Z,11Z)-14,15-Epoxy-8,11-icosadienoic acid (8Z,11Z)-13-(3-amyloxiran-2-yl)trideca-8,11-dienoic acid 102180628 PubChem C20H34O3 ZXBWLXDDSYHRTE-QGIBGKBZSA-N CCCCCC1C(O1)C/C=CC/C=CCCCCCCC(=O)O 467 0.672 701 900 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.35
2,3-DIHYDROXYPROPYL (Z)-DOCOS-13-ENOATE MSI2A Regular 13.044 413.3626 [M+H]+ 20 3.085 2632220 0.871 Monoerucin 2,3-dihydroxypropyl (Z)-docos-13-enoate 5378924 PubChem C25H48O4 ZXNAIPHYBVMMPY-KTKRTIGZSA-N CCCCCCCC/C=CCCCCCCCCCCCC(=O)OCC(CO)O 869 0.836 917 927 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 12.58
QUINOLINE-2,8-DIOL MSI2A Regular 2.926 162.0549 [M+H]+ 80 1.434 2643818 0.967 quinoline-2,8-diol quinoline-2,8-diol CHEBI:17715 ChEBI C9H7NO2 ZXZKYYHTWHJHFT-UHFFFAOYSA-N Oc1ccc2cccc(O)c2n1 751 0.809 944 961 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Quinolones and derivatives 2.6
(2R)-7,13-DIAZATETRACYCLO[7.7.1.02,7.013,17]HEPTADEC-4-EN-6-ONE MSI2B Regular 2.339 136.1119 [M+H-C6H9ON]+ 40 2.818 3357594 0.884 1H,5H,10H-Dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one, 2,3,6,7,7a,8,13,13a,13b,13c-decahydro-, (13aR)- (2R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one 5271988 PubChem C15H22N2O AAGFPTSOPGCENQ-PYYBWGNESA-N C1CC2CN3[C@H](CC=CC3=O)C4C2N(C1)CCC4 667 0.741 767 820 NIST17 MSMS Organic compounds Alkaloids and derivatives Lupin alkaloids Matrine alkaloids Matrine alkaloids 5.75
(1S,4AR,5S)-5-(5-ACETOXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID MSI2B Regular 10.474 319.2636 [M+H-CH2O2]+ 20 2.427 887120 0.989 (1S,4Ar,5S)-5-(5-acetyloxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (1S,4aR,5S)-5-(5-acetoxy-3-methyl-pentyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid 23844094 PubChem C22H36O4 AAPGEKMDLXBUBL-BYMNHGTDSA-N CC(CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)C)CCOC(=O)C 383 0.665 499 907 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.85
4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACID MSI2B Regular 7.666 209.1535 [M+H]+ 20 3.355 311737 0.716 4,4,7a-Trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid 51136570 PubChem C13H20O2 ACQRUPZAAPLQQP-UHFFFAOYSA-N CC1(CCCC2(C1CC=C2C(=O)O)C)C 322 0.669 535 682 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Carboxylic acids 5.91
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-HEXADEC-9-ENOATE MSI2B Regular 14.533 584.525 [M+NH4]+ 20 1.599 17849324 0.98 DG(16:0/16:1(9Z)/0:0) (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-hexadec-9-enoate HMDB0007099 HMDB C35H66O5 ADLOEVQMJKYKSR-YAIMUBSCSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CCCCCC 656 0.76 826 923 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.84
1-(4-ACETYLPHENYL)-3-PHENYL-THIOUREA MSI2B Regular 3.78 136.0757 [M+H-C7H5NS]+ 40 2.268 360687 0.975 1-(4-Acetylphenyl)-3-phenylthiourea 1-(4-acetylphenyl)-3-phenyl-thiourea 730559 PubChem C15H14N2OS ADXJDQSXUOEYGA-UHFFFAOYSA-N CC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2 608 0.718 766 829 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 5.91
(2-TERT-BUTYLPHENYL)AMINE MSI2B Regular 4.395 134.0963 [M+H-CH4]+ 40 2.849 230711 0.951 2-tert-Butylaniline (2-tert-butylphenyl)amine 80574 PubChem C10H15N AEIOZWYBDBVCGW-UHFFFAOYSA-N CC(C)(C)C1=CC=CC=C1N 697 0.687 815 836 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 6.16
PHYTOSPHINGOSINE MSI2B Regular 10.682 318.2997 [M+H]+ 20 2.592 627277 1 Phytosphingosine (2S,3S,4R)-2-aminooctadecane-1,3,4-triol Phytosphingosine HMDB0004610 HMDB C18H39NO3 AERBNCYCJBRYDG-KSZLIROESA-N CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO 628 0.825 821 956 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,3-aminoalcohols 8.38
3-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]-1H-INDOLE-5-CARBOXYLIC ACID MSI2B Regular 3.345 245.1278 [M+H-C10H10]+ 20 2.27 2131977 0.744 carmoxirole 3-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indole-5-carboxylic acid CHEBI:64200 ChEBI C24H26N2O2 AFSOIHMEOKEZJF-UHFFFAOYSA-N OC(=O)c1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1 466 0.677 693 861 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxylic acids 8.35
5-PHENYL-1,2-OXAZOL-3-OL MSI2B Regular 0.594 162.055 [M+H]+ 40 2.583 194977 0.483 5-phenylisoxazol-3-ol 5-phenyl-1,2-oxazol-3-ol CHEBI:38713 ChEBI C9H7NO2 AFVFIJAYAFTQRB-UHFFFAOYSA-N Oc1cc(on1)-c1ccccc1 687 0.71 820 878 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 3.81
9-HYDROXY-NONANOIC ACID MSI2B Regular 8.744 157.1223 [M+H-H2O]+ 20 2.597 1758110 0.919 9-hydroxy pelargonic acid 9-hydroxy-nonanoic acid LMFA01050028 LipidMaps C9H18O3 AFZMICRBFKZNIH-UHFFFAOYSA-N C(CC(O)=O)CCCCCCO 937 0.904 945 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 3.16
(1R,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID ETHYL ESTER MSI2B Regular 1.292 158.1171 [M+H]+ 20 1.764 1352743 0.455 Ethyl (1R,2S)-2-Aminocyclopentanecarboxylate (1R,2S)-2-aminocyclopentanecarboxylic acid ethyl ester 2725068 PubChem C8H15NO2 AGCJYTRMZBPEEO-RQJHMYQMSA-N CCOC(=O)[C@@H]1CCC[C@@H]1N 476 0.66 786 885 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.76
4-PHENYLBUTAN-1-AMINE MSI2B Regular 1.37 133.1011 [M+H-NH3]+ 40 2.235 63770 0.557 4-Phenylbutylamine 4-phenylbutan-1-amine DB04311 DrugBank C10H15N AGNFWIZBEATIAK-UHFFFAOYSA-N NCCCCC1=CC=CC=C1 438 0.665 709 812 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Phenylbutylamines 5.42
(2S)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2B Regular 15.173 638.5715 [M+NH4]+ 20 1.657 28638733 0.988 DG(18:0/18:2(9Z,12Z)/0:0) (2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0007161 HMDB C39H72O5 AJMZUFBKADIAKC-SKTOPKGQSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 627 0.738 807 938 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.91
4-HYDROXYBENZOIC ACID 2-MORPHOLINOETHYL ESTER MSI2B Regular 1.449 165.0546 [M+H-C4H9NO]+ 40 0.803 7747075 0.977 4-Hydroxy-benzoic acid 2-morpholin-4-yl-ethyl ester 4-hydroxybenzoic acid 2-morpholinoethyl ester 825035 PubChem C13H17NO4 AJSLXVBGYKJOJG-UHFFFAOYSA-N C1COCCN1CCOC(=O)C2=CC=C(C=C2)O 811 0.801 890 890 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 4.32
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL MSI2B Regular 0.867 109.1012 [M+H-C3H8O]+ 40 2.462 105615 0.953 1,2,3,3-Tetramethylbicyclo[2.2.1]heptan-2-ol 1,2,3,3-tetramethylnorbornan-2-ol 12648890 PubChem C11H20O AJVKAPQCJKEUSG-UHFFFAOYSA-N CC1(C2CCC(C2)(C1(C)O)C)C 811 0.749 890 956 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 6.52
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (11Z)-ICOS-11-ENOATE MSI2B Regular 15.711 666.6028 [M+NH4]+ 20 1.45 2244296 1 DG(18:1(9Z)/20:1(11Z)/0:0) (2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (11Z)-icos-11-enoate HMDB0007224 HMDB C41H76O5 AKCNIDZVBDSVNW-VDHPRTRFSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCCCC=C/CCCCCCCC 750 0.812 914 953 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.88
9-HYDROXY-7-(2-HYDROXYPROPAN-2-YL)-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID MSI2B Regular 4.35 333.2053 [M+H]+ 20 3.711 1117294 0.686 9-Hydroxy-7-(2-hydroxypropan-2-YL)-1,4A-dimethyl-2,3,4,9,10,10A-hexahydrophenanthrene-1-carboxylic acid 9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 45782962 PubChem C20H28O4 ALGYTGOYQATWBA-UHFFFAOYSA-N CC12CCCC(C1CC(C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)O 330 0.655 590 715 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 6.31
2-[(2-HYDROXY-3-METHYL-BUTANOYL)AMINO]-3-METHYL-BUTYRIC ACID MSI2B Regular 0.754 218.1384 [M+H]+ 20 2.478 6181367 0.825 2-[(2-Hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid 2-[(2-hydroxy-3-methyl-butanoyl)amino]-3-methyl-butyric acid 71336736 PubChem C10H19NO4 AMBDHXBXGARDLW-UHFFFAOYSA-N CC(C)C(C(=O)O)NC(=O)C(C(C)C)O 489 0.661 616 942 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.47
1,6-DIOXACYCLOHEXADECANE-7,16-QUINONE MSI2B Regular 1.367 203.1271 [M+H-C4H6]+ 20 2.788 936642 0.975 1,6-Dioxacyclohexadecane-7,16-dione 1,6-dioxacyclohexadecane-7,16-quinone 94013 PubChem C14H24O4 AMCTYGGTIWUNMF-UHFFFAOYSA-N C1CCCCC(=O)OCCCCOC(=O)CCC1 881 0.894 939 974 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues Macrolides and analogues 7.01
PC O-36:4 MSI2B Regular 14.28 768.5872 [M+H]+ 20 0.671 1999080 1 PC O-36:4 MDLB:0378926 MS-DIAL LipidBlast C44H82NO7P AMIRMXUBGHUMRM-FFSDQCCLNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC=C/CC=C/CC=C/CC=C/CC 563 0.791 960 990 LipidBlast-Pos 12.34
(1S,4AR,6AS,6BR,10R,11R,12AR)-1,10,11-TRIHYDROXY-2,2,6A,6B,12A-PENTAMETHYL-9,9-DIMETHYLOL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2B Regular 5.528 485.3253 [M+H-2H2O]+ 20 4.448 871821 0.626 (1S,4Ar,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-2,2,6a,6b,12a-pentamethyl-9,9-dimethylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 23900099 PubChem C30H48O7 AMUBZPULDIMIKH-UGBSTRDVSA-N C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(CO)CO)O)O)C 449 0.706 612 734 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 7.4
SL 17:0;O/16:0 MSI2B Regular 13.162 590.4802 [M+H]+ 20 1.834 7810120 0.794 SL 17:0;O/16:0 MDLB:0434125 MS-DIAL LipidBlast C33H67NO5S ANCLZKDMVQKVPL-UHFFFAOYNA-N CCCCCCCCCCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)CCCCCCCCCCCCCC 854 0.862 867 891 LipidBlast-Pos Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 11.18
3-(1H-INDOL-3-YL)-2-(TRIMETHYLAMMONIO)PROPIONATE MSI2B Regular 2.127 188.0706 [M+H-C3H9N]+ 40 2.144 51637318 0.975 DL-Hypaphorine 3-(1H-indol-3-yl)-2-(trimethylammonio)propionate 3861164 PubChem C14H18N2O2 AOHCBEAZXHZMOR-UHFFFAOYSA-N C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-] 955 0.883 970 980 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 4.13
1-METHYL-3-(2-METHYLPROPYL)-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE MSI2B Regular 0.934 167.0563 [M+H-C4H8]+ 40 1.509 898898 0.848 3-isobutyl-1-methyl-7H-xanthine 1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione DB07954 DrugBank C10H14N4O2 APIXJSLKIYYUKG-UHFFFAOYSA-N CC(C)CN1C2=C(N=CN2)C(=O)N(C)C1=O 648 0.696 756 985 NIST17 MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.67
1-CYCLOPROPYL-6-FLUORO-BENZOTRIAZOLE MSI2B Regular 1.892 103.0542 [M+H-CH2FN3]+ 40 1.076 2092843 0.973 1-Cyclopropyl-6-fluoro-1,2,3-benzotriazole 1-cyclopropyl-6-fluoro-benzotriazole 70699725 PubChem C9H8FN3 APVNCXZNFSZHQH-UHFFFAOYSA-N C1CC1N2C3=C(C=CC(=C3)F)N=N2 777 0.825 904 905 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzotriazoles Benzotriazoles 4.42
CLOMIPRAMINE N-OXIDE MSI2B Regular 16.357 102.0913 [M+H-C14H12ClN]+ 20 1.984 122799 0.655 Clomipramine N-oxide 3-{14-chloro-2-azatricyclo[9.4.0.0³,�]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-N,N-dimethylpropanamine oxide HMDB0060577 HMDB C19H23ClN2O ARNOTLDVJSFYBP-UHFFFAOYSA-N CN(C)(=O)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 634 0.662 867 938 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzazepines Dibenzazepines Dibenzazepines 8.41
LPC(16:0) MSI2B Regular 10.89 496.3401 [M+H]+ 40 1.721 690143754 0.975 LysoPC(16:0) (2-{[(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium LPC(16:0) HMDB0010382 HMDB C24H50NO7P ASWBNKHCZGQVJV-HSZRJFAPSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 968 0.786 977 991 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 9.19
SPERMIDINE MSI2B Regular 0.599 146.1647 [M+H]+ 20 2.309 313782 0.384 Spermidine (4-aminobutyl)(3-aminopropyl)amine Spermidine HMDB0001257 HMDB C7H19N3 ATHGHQPFGPMSJY-UHFFFAOYSA-N NCCCCNCCCN 663 0.718 847 971 MONA Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylamines 1.76
3,4,5-TRIMETHYLPHENYL METHYLCARBAMATE MSI2B Regular 3.567 194.1174 [M+H]+ 40 2.663 544469 0.754 3,4,5-trimethylphenyl methylcarbamate 3,4,5-trimethylphenyl methylcarbamate CHEBI:38894 ChEBI C11H15NO2 AUQAUAIUNJIIEP-UHFFFAOYSA-N CNC(=O)Oc1cc(C)c(C)c(C)c1 754 0.746 853 922 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxy compounds Phenoxy compounds 5.38
(4S)-3-[(5S)-5-(4-FLUOROPHENYL)-5-HYDROXY-PENTANOYL]-4-PHENYL-OXAZOLIDIN-2-ONE MSI2B Regular 3.783 164.0705 [M+H-C11H11FO2]+ 40 2.596 329759 0.99 (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one (4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-pentanoyl]-4-phenyl-oxazolidin-2-one 10269700 PubChem C20H20FNO4 AVAZNWOHQJYCEL-MSOLQXFVSA-N C1[C@@H](N(C(=O)O1)C(=O)CCC[C@@H](C2=CC=C(C=C2)F)O)C3=CC=CC=C3 409 0.654 723 847 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Halobenzenes Fluorobenzenes 6.95
(2E,4E)-6,7-DIHYDROXYOCTA-2,4-DIENOIC ACID [(5R,9AS,9BS)-9B-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-3,5,5A,7,8,9-HEXAHYDROBENZ[E]ISOBENZOFURAN-5-YL] ESTER MSI2B Regular 3.876 175.0751 [M+H-C12H22O5]+ 20 2.159 1027117 0.875 [(5R,9As,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate (2E,4E)-6,7-dihydroxyocta-2,4-dienoic acid [(5R,9aS,9bS)-9b-hydroxy-1-keto-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenz[e]isobenzofuran-5-yl] ester 23983650 PubChem C23H32O7 AVBLSPPEZPLINV-LPUDELNJSA-N CC(C(/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]3(C1C(CCC3)(C)C)C)O)O)O 619 0.797 727 781 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 6.29
PC O-32:0 MSI2B Regular 14.527 720.592 [M+H]+ 20 0.816 1137014 0.902 PC O-32:0 MDLB:0378886 MS-DIAL LipidBlast C40H82NO7P AXEPEEXNGOBZFB-UHFFFAOYNA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 517 0.804 924 990 LipidBlast-Pos 12.6
3-HYDROXY-ISOVALERIC ACID MSI2B Regular 17.346 101.0597 [M+H-H2O]+ 20 1.928 177445 0.331 3-Hydroxyisovaleric acid 3-hydroxy-3-methylbutanoic acid 3-hydroxy-isovaleric acid HMDB0000754 HMDB C5H10O3 AXFYFNCPONWUHW-UHFFFAOYSA-N CC(C)(O)CC(O)=O 349 0.705 643 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 0.83
1-AMINO-3-(3-CHLORO-4-METHYL-PHENYL)THIOUREA MSI2B Regular 5.959 164.0401 [M+H-H3ClN]+ 80 2.741 1733017 0.979 N-(3-Chloro-4-methylphenyl)hydrazinecarbothioamide 1-amino-3-(3-chloro-4-methyl-phenyl)thiourea 2757699 PubChem C8H10ClN3S AXMJKVNNZKVUKY-UHFFFAOYSA-N CC1=C(C=C(C=C1)NC(=S)NN)Cl 784 0.803 859 864 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Halobenzenes Chlorobenzenes 3.79
3-[(2S)-6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL]PROPIONIC ACID MSI2B Regular 2.898 165.0911 [M+H-C6H10O2]+ 20 2.057 42798 0.87 S-alpha-CEHC 3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl]propionic acid 12073949 PubChem C16H22O4 AXODOWFEFKOVSH-INIZCTEOSA-N CC1=C(C2=C(CC[C@@](O2)(C)CCC(=O)O)C(=C1O)C)C 300 0.679 582 911 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 6.02
N-[(8E)-3,4-DIHYDROXY-1-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OCTADEC-8-EN-2-YL]-2-HYDROXYHEXADECANAMIDE MSI2B Regular 13.375 732.5616 [M+H]+ 20 1.663 1557738 0.959 Araliacerebroside N-[(8E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanamide HMDB0033621 HMDB C40H77NO10 AYBHLNMQTQBJBX-XUTLUUPISA-N CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC 892 0.877 925 970 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 10.09
2-AMINO-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 1.467 140.0163 [M+H-C2H6O]+ 40 2.863 1993819 0.96 Ethyl 2-amino-5-methylthiophene-3-carboxylate 2-amino-5-methyl-thiophene-3-carboxylic acid ethyl ester 4062885 PubChem C8H11NO2S AYBUNZGJQVYGTM-UHFFFAOYSA-N CCOC(=O)C1=C(SC(=C1)C)N 557 0.683 728 776 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Thiophenes Thiophene carboxylic acids and derivatives Thiophene carboxylic acids and derivatives 3.21
N-BENZYL-1H-INDOLE-2-CARBOXAMIDE MSI2B Regular 4.005 118.0651 [M+H-C8H7NO]+ 80 1.631 982830 0.949 N-Benzyl-1H-indole-2-carboxamide N-benzyl-1H-indole-2-carboxamide 8023988 PubChem C16H14N2O AYMFXIQFBKQBGU-UHFFFAOYSA-N C1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3N2 845 0.856 968 978 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Indolecarboxamides and derivatives 6.06
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL MSI2B Regular 3.095 136.0756 [M+H-C2H6]+ 40 2.313 986553 0.978 1-[4-(Dimethylamino)phenyl]ethanol 1-[4-(dimethylamino)phenyl]ethanol 220541 PubChem C10H15NO BANBVMGOUBOEHA-UHFFFAOYSA-N CC(C1=CC=C(C=C1)N(C)C)O 661 0.712 796 927 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Tertiary amines 4.67
{2-[HYDROXY(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHOXY]ETHYL}TRIMETHYLAZANIUM MSI2B Regular 1.47 224.1277 [M]+ 20 0.329 134750985 0.965 (4-Hydroxybenzoyl)choline {2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium HMDB0029559 HMDB C12H18NO3 BAPAICNRGIBFJT-UHFFFAOYSA-O C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1 708 0.965 978 978 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives p-Hydroxybenzoic acid alkyl esters 3.99
3-(CYCLOHEXYLAMINO)-5,5-DIMETHYL-CYCLOHEX-2-EN-1-ONE MSI2B Regular 2.613 140.1065 [M+H-C6H10]+ 20 2.585 752036 0.505 3-(Cyclohexylamino)-5,5-dimethylcyclohex-2-en-1-one 3-(cyclohexylamino)-5,5-dimethyl-cyclohex-2-en-1-one 137041 PubChem C14H23NO BBRPUCDNSTWJAG-UHFFFAOYSA-N CC1(CC(=CC(=O)C1)NC2CCCCC2)C 476 0.685 687 751 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 6.83
2-HYDROXY-N-TETRALIN-1-YL-ACETAMIDE MSI2B Regular 11.51 131.0854 [M+H-C2H5NO2]+ 40 1.949 696584 0.864 2-Hydroxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide 2-hydroxy-N-tetralin-1-yl-acetamide 16770079 PubChem C12H15NO2 BBTOVZWCAMQWRJ-UHFFFAOYSA-N C1CC(C2=CC=CC=C2C1)NC(=O)CO 840 0.726 928 968 NIST20 HighRes MSMS Organic compounds Benzenoids Tetralins Tetralins 4.21
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2B Regular 11.69 482.3228 [M+H]+ 20 0.965 8018888 0.976 LysoPE(18:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]phosphinic acid HMDB0011130 HMDB C23H48NO7P BBYWOYAFBUOUFP-JOCHJYFZSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCCN 928 0.768 981 986 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 8.52
SM 13:0;2O/21:1 MSI2B Regular 13.899 703.5771 [M+H]+ 20 0.119 11215985 1 SM 13:0;2O/21:1 MDLB:0439119 MS-DIAL LipidBlast C39H79N2O6P BDFWEIJOXBNDSQ-VXPUYCOJNA-N CCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=C/CCCCCCCCC 542 0.94 956 993 LipidBlast-Pos NA NA NA NA NA 11.98
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE MSI2B Regular 0.855 137.0957 [M+H-C4H8]+ 20 2.262 3085048 0.958 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one (2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one HMDB0032541 HMDB C13H20O BGTBFNDXYDYBEY-FNORWQNLSA-N CC=CC(=O)C1=C(C)CCCC1(C)C 897 0.846 911 936 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Enones 7.45
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2B Regular 14.327 608.5246 [M+NH4]+ 20 1.682 31010375 0.991 DG(16:1(9Z)/18:2(9Z,12Z)/0:0) (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0007132 HMDB C37H66O5 BHGPPCIWDXQOMA-IXDOJJAKSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 829 0.818 907 963 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.89
(Z)-2-METHYLBUT-2-ENOIC ACID [(3AR,4R,5R,6E,9Z,11AR)-4-HYDROXY-2,8-DIKETO-6,10-DIMETHYL-3-METHYLENE-4,5,11,11A-TETRAHYDRO-3AH-CYCLODECA[B]FURAN-5-YL] ESTER MSI2B Regular 1.776 261.1122 [M+H-C5H8O2]+ 40 2.991 2297937 0.97 [(3Ar,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate (Z)-2-methylbut-2-enoic acid [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-2,8-diketo-6,10-dimethyl-3-methylene-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] ester 38356960 PubChem C20H24O6 BIHIEAXOTSXYAE-NAGHFMSUSA-N C/C=C(/C)C(=O)O[C@H][C@@H]([C@@H]2[C@@H](C/C(=CC(=O)/C=C1C)/C)OC(=O)C2=C)O 692 0.675 790 818 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 6.5
(6Z,9Z,12Z,15Z)-OCTADECA-6,9,12,15-TETRAENOIC ACID METHYL ESTER MSI2B Regular 9.116 291.2321 [M+H]+ 20 3.159 954798 0.978 Methyl stearidonate (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid methyl ester 14069062 PubChem C19H30O2 BIRKCHKCDPCDEG-GJDCDIHCSA-N CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC 810 0.869 880 931 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 10.78
CER 18:1;3O/24:0;(2OH) MSI2B Regular 15.057 682.6325 [M+H]+ 20 2.455 1950553 0.772 Cer 18:1;3O/24:0;(2OH) MDLB:0082794 MS-DIAL LipidBlast C42H83NO5 BIVGPKIBTGZJJH-ORIPQNMZNA-N CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCC=CCCCCCCCCC 665 0.703 748 916 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Phytoceramides 11.99
2-PHENYL-2-(PHENYLTHIO)ACETOHYDRAZIDE MSI2B Regular 2.667 132.0443 [M+H-C6H9NS]+ 40 1.549 1050064 0.642 2-Phenyl-2-(phenylthio)acetohydrazide 2-phenyl-2-(phenylthio)acetohydrazide 287838 PubChem C14H14N2OS BLBSXELGHYWXGP-UHFFFAOYSA-N C1=CC=C(C=C1)C(C(=O)NN)SC2=CC=CC=C2 830 0.831 888 889 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 5.07
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2B Regular 14.72 636.5548 [M+NH4]+ 20 1.47 57284375 0.983 DG(18:1(9Z)/18:2(9Z,12Z)/0:0) (2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0007219 HMDB C39H70O5 BLZVZPYMHLXLHG-JOBMVARSSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 778 0.794 851 897 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.91
N,N-DIISOBUTYLTHIOCARBAMIC ACID S-ETHYL ESTER MSI2B Regular 3.156 156.138 [M+H-C2H6S]+ 20 1.6 1618244 0.969 Butylate N,N-diisobutylthiocarbamic acid S-ethyl ester 16181 PubChem C11H23NOS BMTAFVWTTFSTOG-UHFFFAOYSA-N CCSC(=O)N(CC(C)C)CC(C)C 210 0.679 436 999 NIST17 MSMS Organic compounds Organosulfur compounds Thiocarbonyl compounds Thiocarbamic acid derivatives Thiocarbamic acid derivatives 6.35
2-CHLORO-N-P-PHENETYL-PROPIONAMIDE MSI2B Regular 3.108 164.07 [M+H-C2H5Cl]+ 20 1.018 382129 0.97 2-Chloro-N-(4-ethoxyphenyl)propanamide 2-chloro-N-p-phenetyl-propionamide 11615536 PubChem C11H14ClNO2 BNFQDXYVKPGSKR-UHFFFAOYSA-N CCOC1=CC=C(C=C1)NC(=O)C(C)Cl 321 0.712 847 872 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Anilides 5.5
SM 14:1;2O/20:1 MSI2B Regular 13.642 701.5589 [M+H]+ 20 0.369 1193217 0.895 SM 14:1;2O/20:1 MDLB:0439808 MS-DIAL LipidBlast C39H77N2O6P BNILWUBEXLAHOO-XUXRLMLDNA-N CCCCCCCCCC=CC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=C/CCCCCCCC 520 0.877 942 993 LipidBlast-Pos 11.96
2,2-DIMETHYL-3-PHENYL-1H-QUINAZOLIN-4-ONE MSI2B Regular 2.016 160.0754 [M+H-C6H7N]+ 20 1.197 5244067 0.98 2,2-Dimethyl-3-phenyl-2,3-dihydroquinazolin-4(1H)-one 2,2-dimethyl-3-phenyl-1H-quinazolin-4-one 919038 PubChem C16H16N2O BNLNGOMLZZVRRW-UHFFFAOYSA-N CC1(NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)C 483 0.77 679 685 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinazolines 6.61
N-PHENYLCARBAMIC ACID (4-FORMYLPHENYL) ESTER MSI2B Regular 0.887 123.044 [M+H-C7H5NO]+ 40 1.297 6549755 0.972 4-(((Phenylamino)carbonyl)oxy)benzaldehyde N-phenylcarbamic acid (4-formylphenyl) ester 37621 PubChem C14H11NO3 BPFODGWHRDEZIG-UHFFFAOYSA-N C1=CC=C(C=C1)NC(=O)OC2=CC=C(C=C2)C=O 891 0.84 971 979 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylcarbamic acid esters Phenylcarbamic acid esters 5.03
1-(2,6-DIMETHYLPHENYL)-2H-TETRAZOLE-5-THIONE MSI2B Regular 5.205 179.0637 [M+H-N2]+ 40 2.299 7265777 0.981 1-(2,6-Dimethylphenyl)-1H-tetrazole-5-thiol 1-(2,6-dimethylphenyl)-2H-tetrazole-5-thione 888987 PubChem C9H10N4S BPNGKLFVOMPRJQ-UHFFFAOYSA-N CC1=C(C(=CC=C1)C)N2C(=S)N=NN2 551 0.684 755 758 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Tetrazoles Phenyltetrazoles and derivatives 3.78
9-[2-(ETHOXYCARBONYL)PHENYL]-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYLXANTHENIUM MSI2B Regular 7.22 415.2029 [Cat-C2H4]+ 80 3.207 714823 0.942 rhodamine 6G(1+) 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium CHEBI:52895 ChEBI C28H31N2O3 BRIVWQJCHBUVLE-UHFFFAOYSA-N CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C 522 0.802 804 849 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthenes 9.51
6-(2-HYDROXY-1-METHYL-PROPYL)-4-METHOXY-5-METHYLOL-PYRAN-2-ONE MSI2B Regular 4.227 167.0703 [M+H-C2H6O2]+ 40 3.137 315231 0.685 Chlamydospordiol 6-(2-hydroxy-1-methyl-propyl)-4-methoxy-5-methylol-pyran-2-one 190904 PubChem C11H16O5 BSXCHPRMOOSCRM-UHFFFAOYSA-N CC(C1=C(C(=CC(=O)O1)OC)CO)C(C)O 617 0.701 740 871 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Pyranones and derivatives 3.17
METHYL (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE MSI2B Regular 5.953 357.2786 [M+H-CH6O2]+ 40 3.118 119742517 0.975 Cholan-24-oic acid, 3,6-dihydroxy-, methyl ester, (3alpha,5beta,6alpha)- methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 6451460 PubChem C25H42O4 BWDRDVHYVJQWBO-QWXHOCAMSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 974 0.914 978 985 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 9.68
(E)-2-DECYLPENT-2-ENEDIOIC ACID MSI2B Regular 2.953 253.179 [M+H-H2O]+ 20 3.396 316254 0.729 (E)-2-Decylpent-2-enedioic acid (E)-2-decylpent-2-enedioic acid 44715396 PubChem C15H26O4 BWSQDEWKZUMVIG-ACCUITESSA-N CCCCCCCCCC/C(=CCC(=O)O)/C(=O)O 395 0.701 641 733 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 6.18
2,2-DIHYDROXYACETIC ACID [(1S,2R,5S)-2-ISOPROPYL-5-METHYL-CYCLOHEXYL] ESTER MSI2B Regular 7.633 195.1382 [M+H-2H2O]+ 20 3.193 438517 0.713 [(1S,2R,5S)-5-Methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate 2,2-dihydroxyacetic acid [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] ester 7578094 PubChem C12H22O4 BWZMJRSMHQDFIT-AEJSXWLSSA-N C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C(O)O)C(C)C 498 0.73 693 787 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 4.85
(4AS,6AS,6BR,9R,10S,12AR,14BS)-10-HYDROXY-12-KETO-2,2,6A,6B,9,12A-HEXAMETHYL-9-METHYLOL-3,4,5,6,6A,7,8,8A,10,11,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID MSI2B Regular 11.931 441.3345 [M+H-CH2O2]+ 20 3.818 820427 0.641 (4As,6aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-hydroxy-12-keto-2,2,6a,6b,9,12a-hexamethyl-9-methylol-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 75368769 PubChem C30H46O5 BYWZDPHXZQSASO-HSGRQSRLSA-N C[C@@]12CCC3[C@]([C@H](CC(=O)[C@@]3(C1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO 396 0.672 591 715 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 8.79
5-(METHYLAMINO)-1-(3-PYRIDYL)PENTAN-1-ONE MSI2B Regular 2.272 175.1229 [M+H-H2O]+ 40 3.597 9944438 0.982 5-(methylamino)-1-pyridin-3-ylpentan-1-one 5-(methylamino)-1-(3-pyridyl)pentan-1-one 4244901 PubChem C11H16N2O CABKJAOHYYCHBY-UHFFFAOYSA-N CNCCCCC(=O)C1=CN=CC=C1 726 0.681 729 778 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones 4.34
CER 18:1;2O/20:3 MSI2B Regular 14.034 588.5324 [M+H]+ 20 2.545 1217886 0.962 Cer 18:1;2O/20:3 MDLB:0081085 MS-DIAL LipidBlast C38H69NO3 CBTBHMFQAYILFN-SRXVNQRDNA-N CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCC=C/CC=C/CC=C/CC 531 0.689 738 903 LipidBlast-Pos 12.39
5-(TRIMETHYLAMMONIO)VALERATE MSI2B Regular 0.937 160.1329 [M+H]+ 20 1.802 2974932 0.821 delta-Valerobetaine 5-(trimethylammonio)valerate 14274897 PubChem C8H17NO2 CDLVFVFTRQPQFU-UHFFFAOYSA-N C[N+](C)(C)CCCCC(=O)[O-] 371 0.85 822 968 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids 3.03
2-(4-CUMYLPHENOXY)ACETOHYDRAZIDE MSI2B Regular 2.383 119.0855 [M+H-C8H10N2O2]+ 20 0.857 4239407 0.986 2-[4-(1-Methyl-1-phenylethyl)phenoxy]acetohydrazide 2-(4-cumylphenoxy)acetohydrazide 4522448 PubChem C17H20N2O2 CDPDTMZORKWRDY-UHFFFAOYSA-N CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OCC(=O)NN 708 0.882 965 973 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 6.5
2-(3,5-DIMETHYLPHENOXY)BUTYRIC ACID MSI2B Regular 2.1 163.1117 [M+H-CH2O2]+ 40 2.862 272409 0.895 2-(3,5-Dimethylphenoxy)butanoic acid 2-(3,5-dimethylphenoxy)butyric acid 17605168 PubChem C12H16O3 CEMWDKOEAHBYQZ-UHFFFAOYSA-N CCC(C(=O)O)OC1=CC(=CC(=C1)C)C 757 0.777 853 886 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 5.15
(3R,4S,5S,6R)-5-METHOXY-4-[(2R,3R)-2-METHYL-3-(3-METHYLBUT-2-EN-1-YL)OXIRAN-2-YL]-1-OXASPIRO[2.5]OCTAN-6-OL MSI2B Regular 2.518 251.1636 [M+H-CH4O]+ 20 4.023 1881905 0.664 fumagillol (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol CHEBI:324935 ChEBI C16H26O4 CEVCTNCUIVEQOY-JQOWZUPLSA-N [C@]1([C@]2(O[C@@]2(CC=C(C)C)[H])C)([H])[C@H](OC)[C@@H](CC[C@]13CO3)O 698 0.768 752 853 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 6.25
7,8-DIHYDROXY-3,5,7-TRIMETHYL-8,8A-DIHYDRO-1H-ISOCHROMEN-6-ONE MSI2B Regular 0.74 225.1122 [M+H]+ 20 2.496 4309435 0.882 7,8-Dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one 7,8-dihydroxy-3,5,7-trimethyl-8,8a-dihydro-1H-isochromen-6-one 75528885 PubChem C12H16O4 CGRHRRPYPFDVGZ-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C(C2CO1)O)(C)O)C 318 0.693 618 659 MONA Organic compounds Organoheterocyclic compounds Azaphilones Azaphilones 3.81
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[2-HYDROXY-4-(9-HYDROXY-8-KETO-7-METHOXY-[1,3]DIOXOLO[4,5-G]CHROMEN-6-YL)PHENOXY]TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 4.88 345.0612 [M+H-C6H8O6]+ 40 3.859 472886 0.569 (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-hydroxy-4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(9-hydroxy-8-keto-7-methoxy-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]tetrahydropyran-2-carboxylic acid 10896620 PubChem C23H20O14 CHIQYVBCRPLTQS-QJAHINBCSA-N COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O 510 0.728 729 791 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 2.89
(1R,5R)-2,6-DIMETHYL-8-METHYLENE-3-OXABICYCLO[3.3.1]NONANE MSI2B Regular 8.651 121.1007 [M+H-C2H6O]+ 20 2.229 253347 0.898 (1R,5R)-2,6-Dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonane (1R,5R)-2,6-dimethyl-8-methylene-3-oxabicyclo[3.3.1]nonane 42648527 PubChem C11H18O CHLVZIDTMFMLMP-BHOWOBCZSA-N CC1CC(=C)[C@H]2C[C@H]1COC2C 845 0.831 911 944 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 5.97
(2E)-N-[2-(4-METHOXYPHENYL)ETHYL]-3-PHENYLPROP-2-ENAMIDE MSI2B Regular 1.813 131.0491 [M+H-C9H13NO]+ 20 0.102 21100993 0.99 pisoniamide (2E)-N-[2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide CHEBI:67367 ChEBI C18H19NO2 CHPUDVNXYIZPKX-FMIVXFBMSA-N COc1ccc(CCNC(=O)C=Cc2ccccc2)cc1 350 0.718 960 982 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid amides Cinnamic acid amides 7.86
(1AS,2R,6R,7R,7AR,7BR)-1A-ISOPROPENYL-7,7A-DIMETHYL-2,4,5,6,7,7B-HEXAHYDRONAPHTHO[1,2-B]OXIRENE-2,6-DIOL MSI2B Regular 3.175 251.1634 [M+H]+ 20 3.594 14149323 0.914 (1As,2R,6R,7R,7aR,7bR)-7,7a-dimethyl-1a-prop-1-en-2-yl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol (1aS,2R,6R,7R,7aR,7bR)-1a-isopropenyl-7,7a-dimethyl-2,4,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-2,6-diol 24123446 PubChem C15H22O3 CHWPMFMUQATVNK-ARYYTZDLSA-N C[C@H]1[C@@H](CCC2=C[C@H]([C@]3([C@@H]([C@]12C)O3)C(=C)C)O)O 775 0.721 795 829 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 5.83
1-(2,5-DIMETHOXYPHENYL)-3-PROPYL-THIOUREA MSI2B Regular 0.995 154.0862 [M+H-C4H7NS]+ 40 1.993 2887810 0.949 1-(2,5-Dimethoxyphenyl)-3-propylthiourea 1-(2,5-dimethoxyphenyl)-3-propyl-thiourea 3490298 PubChem C12H18N2O2S CIHQGCMTNXGTCT-UHFFFAOYSA-N CCCNC(=S)NC1=C(C=CC(=C1)OC)OC 272 0.652 779 808 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylthioureas N-phenylthioureas 5.22
PGD1 MSI2B Regular 4.75 337.2366 [M+H-H2O]+ 20 4.192 2941768 0.916 Prostaglandin D1 7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoic acid PGD1 HMDB0005102 HMDB C20H34O5 CIMMACURCPXICP-PNQRDDRVSA-N CCCCC[C@H](O)C=C[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=O 726 0.841 801 903 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.49
2-AMMONIO-3-(3,4-DIHYDROXYPHENYL)-2-METHYL-PROPIONATE MSI2B Regular 2.805 194.0809 [M+H-H2O]+ 20 1.813 671844 0.876 A830692 2-ammonio-3-(3,4-dihydroxyphenyl)-2-methyl-propionate 25202646 PubChem C10H13NO4 CJCSPKMFHVPWAR-UHFFFAOYSA-N CC(CC1=CC(=C(C=C1)O)O)(C(=O)[O-])[NH3+] 244 0.691 735 919 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 1.47
SUCCINIC ACID O1-METHYL ESTER O4-[[(5R,9S,13S)-5,9,13-TRIMETHYL-5-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHYL] ESTER MSI2B Regular 14.23 271.242 [M+H-C5H8O4]+ 40 3.053 457445 0.906 1-O-Methyl 4-O-[[(5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] butanedioate succinic acid O1-methyl ester O4-[[(5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl] ester 23757247 PubChem C25H38O4 CNEWEMXPRRKCTL-ZTHVCKICSA-N C[C@]12CCC3[C@@]4(CCC[C@@](C4CCC3(C1)C=C2)(C)COC(=O)CCC(=O)OC)C 756 0.765 829 942 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 10.39
[3-(2-PHENOXYETHOXY)PHENYL]AMINE MSI2B Regular 2.957 230.1176 [M+H]+ 40 2.876 4870863 0.799 3-(2-Phenoxyethoxy)aniline [3-(2-phenoxyethoxy)phenyl]amine 4189285 PubChem C14H15NO2 CNHROMZTZVDFGK-UHFFFAOYSA-N C1=CC=C(C=C1)OCCOC2=CC=CC(=C2)N 624 0.655 727 869 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Aminophenyl ethers Aminophenyl ethers 5.75
7,8-DIMETHOXY-1,3-DIHYDRO-3-BENZAZEPIN-2-ONE MSI2B Regular 2.02 220.0969 [M+H]+ 40 3.01 232018 0.737 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one CHEBI:109655 ChEBI C12H13NO3 CPNZASIAJKSBBH-UHFFFAOYSA-N COC1=C(C=C2C=CNC(=O)CC2=C1)OC 326 0.657 676 793 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzazepines NA Benzazepines 4.27
(2R,3S,4R,5R)-2,3,4,5-TETRAHYDROXY-6-[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-HEXANAL MSI2B Regular 10.479 309.1183 [M+H-H2O]+ 20 1.847 5478509 0.984 UNII-0C4U3505G3 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-hexanal 5460038 PubChem C12H22O10 CPYCUQCIDSHOHI-IFLAJBTPSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O 939 0.772 961 991 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.19
1-HEPTADECANOYL-2-(9Z-OCTADECENOYL)-SN-GLYCEROL MSI2B Regular 15.294 626.5722 [M+NH4]+ 20 1.766 1369137 0.966 DG(17:0/18:1(9Z)/0:0)[iso2] 1-heptadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol LMGL02010030 LipidMaps C38H72O5 CPYYIMXJKFANHS-MEVCPPAWSA-N OC[C@@](COC(=O)CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCCC)[H] 699 0.764 875 955 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.91
SECOLOGANIN MSI2B Regular 1.502 209.0803 [M+H-C6H12O6]+ 20 3.084 394524 0.62 Secologanin Secologanin LMPR0102070002 LipidMaps C17H24O10 CSKKDSFETGLMSB-NRZPKYKESA-N [C@@]1([C@@](C(=CO[C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C(OC)=O)(CC=O)[H])(C=C)[H] 285 0.662 586 671 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 3.16
(2E)-2-HEPTYLIDENECYCLOHEXANONE MSI2B Regular 3.151 111.0799 [M+H-C6H12]+ 20 1.823 856017 0.858 2-Heptylidenecyclohexan-1-one (2E)-2-heptylidenecyclohexanone 1595737 PubChem C13H22O CSVZOOMJWBCXPP-FMIVXFBMSA-N CCCCCC/C=C/1CCCCC1=O 906 0.943 924 950 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 8.32
2-CHLORO-1-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE MSI2B Regular 3.052 134.0963 [M+H-C2HClO]+ 40 2.932 4664027 0.976 2-Chloro-1-(3,4-dihydroquinolin-1(2H)-yl)ethanone 2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone 240137 PubChem C11H12ClNO CTCLPENRFAHENT-UHFFFAOYSA-N C1CC2=CC=CC=C2N(C1)C(=O)CCl 740 0.794 832 851 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Hydroquinolines Hydroquinolines 5.6
CLOXIQUINE MSI2B Regular 3.005 180.021 [M+H]+ 40 3.009 410369 0.781 cloxiquine CHEBI:134818 ChEBI C9H6ClNO CTQMJYWDVABFRZ-UHFFFAOYSA-N ClC1=C2C(=C(C=C1)O)N=CC=C2 691 0.775 811 915 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Haloquinolines Chloroquinolines 4.8
3-(2,3-DIMETHYL-2-{[(2-OXO-2H-CHROMEN-7-YL)OXY]METHYL}-6-(PROPAN-2-YLIDENE)CYCLOHEXYL)PROPANOIC ACID MSI2B Regular 1.921 181.1215 [M+H-C13H14O3]+ 20 2.155 912442 0.872 Galbanic acid 3-(2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl)propanoic acid HMDB0030163 HMDB C24H30O5 CVWWNYPTZYQCSE-UHFFFAOYSA-N CC1CCC(C(CCC(O)=O)C1(C)COC1=CC2=C(C=CC(=O)O2)C=C1)=C(C)C 864 0.745 862 887 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 8.51
(2E,4E,6E,8E)-9-(3-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENAL MSI2B Regular 6.558 209.1324 [M+H-C4H12O2]+ 40 1.88 3820656 0.93 all-trans-4-hydroxyretinal (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal CHEBI:139346 ChEBI C20H28O2 CYVVUYORRQQAQE-RMWYGNQTSA-N C1(C)(C)C(C=CC(=CC=CC(=CC(=O)[H])C)C)=C(C)C(CC1)O 941 0.824 969 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Retinoids Retinoids 9.23
N-METHYLHISTIDINE MSI2B Regular 2.567 124.0868 [M+H-CH2O2]+ 40 2.622 383634 0.861 N(alpha)-methyl-L-histidine N-methyl-L-histidine N-methylhistidine CHEBI:50601 ChEBI C7H11N3O2 CYZKJBZEIFWZSR-LURJTMIESA-N CN[C@@H](Cc1c[nH]cn1)C(O)=O 469 0.677 771 822 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives 1.29
(2S,3S,4S,5R,6S)-6-[[(1S,2S,6R,14R,15R,16R)-5-(CYCLOPROPYLMETHYL)-16-[(1S)-1-HYDROXY-1,2,2-TRIMETHYL-PROPYL]-15-METHOXY-13-OXA-5-AZAHEXACYCLO[13.2.2.12,8.01,6.02,14.012,20]EICOSA-8(20),9,11-TRIEN-11-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 11.14 468.3115 [M+H-C6H8O6]+ 80 4.583 1133357 0.985 UNII-L7FYM9GI97 (2S,3S,4S,5R,6S)-6-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(1S)-1-hydroxy-1,2,2-trimethyl-propyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 92131860 PubChem C35H49NO10 CZULHKGIAJASAA-WWIHBJMFSA-N C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O4)CC8CC8)OC)(C(C)(C)C)O 638 0.795 805 826 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 6.73
8-ISOPROPYL-4,11-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-7-OL MSI2B Regular 4.859 237.184 [M+H-H2O]+ 20 3.133 1281308 0.536 4,11-Dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol 8-isopropyl-4,11-dimethyl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol 45359817 PubChem C15H26O3 CZZAIHWBOUXBPS-UHFFFAOYSA-N CC(C)C1CCC2(C(O2)CCC3(C(C1O)O3)C)C 634 0.785 701 895 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 6.68
MONOMYRISTIN MSI2B Regular 10.592 285.2419 [M+H-H2O]+ 20 2.926 9807068 0.657 MONOMYRISTIN 79050 PubChem C17H34O4 DCBSHORRWZKAKO-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OCC(CO)O 798 0.861 850 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Monoradylglycerols 1-monoacylglycerols 9.36
(3AR,4AS,7AS,8R,9AS)-4A,8-DIMETHYL-3-METHYLIDENEDECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONE MSI2B Regular 4.066 231.1373 [M+H-H2O]+ 20 3.197 278711 0.76 graveolide (3aR,4aS,7aS,8R,9aS)-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione CHEBI:69338 ChEBI C15H20O3 DCKYPAZZUYXYTC-SCGWIAOYSA-N C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1CCC2=O 426 0.686 650 814 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Ambrosanolides and secoambrosanolides 5.81
(2S)-3-(4-HYDROXYPHENYL)-2-[[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYL]AMINO]PROPIONIC ACID MSI2B Regular 0.903 182.0811 [M+H-C18H28O]+ 20 1.568 289082284 0.975 N-(alpha-Linolenoyl)tyrosine (2S)-3-(4-hydroxyphenyl)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propionic acid 35020415 PubChem C27H39NO4 DEQLZTQITSWABQ-GMOGWPNXSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O 985 0.898 991 995 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 10.01
2-METHYLBUTYRIC ACID [(3AS,6R,7S,8S,8AR)-7-[(E)-BUT-2-ENOYL]-7-HYDROXY-2,5-DIKETO-6-METHYL-3-METHYLENE-4,6,8,8A-TETRAHYDRO-3AH-CYCLOHEPTA[B]FURAN-8-YL] ESTER MSI2B Regular 1.531 259.0965 [M+H-C5H12O3]+ 40 3.151 1071760 0.959 [(3As,6R,7S,8S,8aR)-7-[(E)-but-2-enoyl]-7-hydroxy-6-methyl-3-methylidene-2,5-dioxo-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] 2-methylbutanoate 2-methylbutyric acid [(3aS,6R,7S,8S,8aR)-7-[(E)-but-2-enoyl]-7-hydroxy-2,5-diketo-6-methyl-3-methylene-4,6,8,8a-tetrahydro-3aH-cyclohepta[b]furan-8-yl] ester 24039286 PubChem C20H26O7 DFGOIVFBKDWNBI-QXFWGQDYSA-N CCC(C)C(=O)O[C@H]1[C@H]2[C@@H](CC(=O)[C@@H]([C@]1(C(=O)/C=C/C)O)C)C(=C)C(=O)O2 694 0.729 813 844 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 5.49
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID MSI2B Regular 1.609 219.1015 [M+H-H2O]+ 40 2.929 5126061 0.989 Carboxy-ibuprofen 3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid HMDB0060564 HMDB C13H16O4 DIVLBIVDYADZPL-UHFFFAOYSA-N CC(CC1=CC=C(C=C1)C(C)C(O)=O)C(O)=O 939 0.884 953 973 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Phenylpropanoic acids NA Phenylpropanoic acids 3.65
ACETIC ACID [(1S,5S,8S,9S,10S,13S,14S,17S)-1-HYDROXY-10,13-DIMETHYL-4,5,6,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL] ESTER MSI2B Regular 11.678 315.2316 [M+H-H2O]+ 40 3.201 246339 0.452 2-Androstene-1|A,17|A-diol acetic acid [(1S,5S,8S,9S,10S,13S,14S,17S)-1-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester 15818360 PubChem C21H32O3 DKRVGISYZLHNHZ-NDUYDNQLSA-N CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3([C@H](C=CC4)O)C)C 649 0.717 760 911 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Steroid esters 7.68
METHYL (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOATE MSI2B Regular 9.51 387.2883 [M+H-2H2O]+ 20 2.5 10813071 0.97 Methyl cholate methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 10960835 PubChem C25H42O5 DLYVTEULDNMQAR-SRNOMOOLSA-N C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C 902 0.811 954 954 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 7.86
ROSMARINIC ACID MSI2B Regular 1.729 163.0389 [M+H-C9H10O5]+ 40 2.067 168391 0.876 Rosmarinic acid (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid Rosmarinic acid HMDB0003572 HMDB C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 705 0.691 843 959 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.66
PRAMOCAINE MSI2B Regular 5.227 128.1065 [M+H-C10H14O2]+ 20 1.57 2522815 0.487 Pramocaine 4-[3-(4-butoxyphenoxy)propyl]morpholine Pramocaine DB09345 DrugBank C17H27NO3 DQKXQSGTHWVTAD-UHFFFAOYSA-N CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1 589 0.802 875 963 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 7.89
(3Z)-3-BUTYLIDENE-6,7-DIHYDROXY-4,5,6,7-TETRAHYDROISOBENZOFURAN-1-ONE MSI2B Regular 1.346 207.1012 [M+H-H2O]+ 20 2.571 13003427 0.963 (3Z)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one (3Z)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one 5316704 PubChem C12H16O4 DQNGMIQSXNGHOA-WTKPLQERSA-N CCC/C=C/C2=C(C(C(CC2)O)O)C(=O)O1 640 0.689 674 684 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isobenzofurans Isobenzofurans 3.77
PHENYLACETALDEHYDE MSI2B Regular 1.811 103.0542 [M+H-H2O]+ 40 1.032 11555851 0.985 Phenylacetaldehyde 2-phenylacetaldehyde Phenylacetaldehyde HMDB0006236 HMDB C8H8O DTUQWGWMVIHBKE-UHFFFAOYSA-N O=CCC1=CC=CC=C1 608 0.864 853 877 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetaldehydes Phenylacetaldehydes 4.23
2-PROP-2-YNYLOCTANOIC ACID MSI2B Regular 8.035 183.1376 [M+H]+ 20 3.043 1013816 0.986 2-Hexyl-4-pentynoic Acid 2-prop-2-ynyloctanoic acid 175664 PubChem C11H18O2 DUQSBRQHALCSLC-UHFFFAOYSA-N CCCCCCC(CC#C)C(=O)O 682 0.803 706 728 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 6.4
3-AMINOADAMANTAN-1-OL MSI2B Regular 1.367 151.1117 [M+H-NH3]+ 40 2.498 87506 0.544 3-Amino-1-adamantanol 3-aminoadamantan-1-ol 658645 PubChem C10H17NO DWPIPTNBOVJYAD-UHFFFAOYSA-N C1C2CC3(CC1CC(C2)(C3)O)N 477 0.721 738 886 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Tertiary alcohols 3.71
GLYCITEIN MSI2B Regular 3.769 285.0756 [M+H]+ 80 3.629 10092046 0.945 Glycitein 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one Glycitein HMDB0005781 HMDB C16H12O5 DXYUAIFZCFRPTH-UHFFFAOYSA-N COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 906 0.869 934 947 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavones 5.21
TETRABUTYLAZANIUM MSI2B Regular 5.511 242.2842 [Cat]+ 80 1.275 8946630 0.931 Tetrabutylammonium Ion tetrabutylazanium DB01851 DrugBank C16H36N DZLFLBLQUQXARW-UHFFFAOYSA-N CCCC[N+](CCCC)(CCCC)CCCC 570 0.69 904 994 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Tetraalkylammonium salts 9.97
8-[(2S,3R)-3-[(Z)-OCT-2-ENYL]OXIRAN-2-YL]CAPRYLIC ACID MSI2B Regular 8.063 297.2418 [M+H]+ 20 3.748 20257864 0.987 9(10)-EpOME 8-[(2S,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]caprylic acid 12097313 PubChem C18H32O3 FBUKMFOXMZRGRB-XKJZPFPASA-N CCCCC/C=CC[C@@H]1[C@@H](O1)CCCCCCCC(=O)O 866 0.856 874 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 9.24
VANYLGLYCOL MSI2B Regular 0.888 135.0436 [M+H-CH6O2]+ 20 1.577 3578281 0.947 Vanylglycol 1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol Vanylglycol HMDB0001490 HMDB C9H12O4 FBWPWWWZWKPJFL-UHFFFAOYSA-N COC1=CC(=CC=C1O)C(O)CO 913 0.843 956 978 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 2.46
24,25-DIHYDROXYVITAMIN D3 MSI2B Regular 8.87 399.325 [M+H-H2O]+ 20 3.051 6811945 0.972 (24R)-24,25-dihydroxyvitamin D3 / (24R)-24,25-dihydroxycholecalciferol (5Z,7E)-(3S,24R)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25-triol 24,25-dihydroxyvitamin D3 LMST03020273 LipidMaps C27H44O3 FCKJYANJHNLEEP-XRWYNYHCSA-N C1C[C@@H](C/C(=C/C=C/2CCC[C@]3([C@]2(CC[C@@]3([C@@](CC[C@H](C(C)(C)O)O)(C)[H])[H])[H])C)/C1=C)O 672 0.687 704 704 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 10.7
(2S,4S,5S,6R)-6-METHYLTETRAHYDROPYRAN-2,4,5-TRIOL MSI2B Regular 2.186 113.0593 [M+H-2H2O]+ 20 2.21 321222 0.961 2,6-Dideoxy-alpha-D-ribo-hexopyranose (2S,4S,5S,6R)-6-methyltetrahydropyran-2,4,5-triol 6543736 PubChem C6H12O4 FDWRIIDFYSUTDP-DPYQTVNSSA-N C[C@@H]1[C@H]([C@H](C[C@H](O1)O)O)O 502 0.801 695 842 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Monosaccharides 1.09
ONDANSETRON MSI2B Regular 5.562 294.1599 [M+H]+ 40 2.878 9839184 0.972 Ondansetron 9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one Ondansetron HMDB0005035 HMDB C18H19N3O FELGMEQIXOGIFQ-UHFFFAOYSA-N CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 974 0.909 969 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Carbazoles Carbazoles 7
4-[3-[2-(DIMETHYLAMINO)-2-OXO-ETHYL]-6-METHYL-IMIDAZO[1,2-A]PYRIDIN-2-YL]BENZOIC ACID MSI2B Regular 3.722 338.1503 [M+H]+ 80 2.441 160101627 0.964 Zolpidem Carboxylic Acid 4-[3-[2-(dimethylamino)-2-oxo-ethyl]-6-methyl-imidazo[1,2-a]pyridin-2-yl]benzoic acid 11966044 PubChem C19H19N3O3 FELZONDEFBLTSP-UHFFFAOYSA-N CC1=CN2C(=NC(=C2CC(=O)N(C)C)C3=CC=C(C=C3)C(=O)O)C=C1 913 0.836 948 948 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Phenylimidazoles 5.26
(E)-4-(2,4,6-TRIMETHYLCYCLOHEX-3-EN-1-YL)BUT-3-EN-2-ONE MSI2B Regular 11.516 133.1011 [M+H-C3H8O]+ 40 2.437 488731 0.992 4-(2,4,6-Trimethyl-3-cyclohexen-1-yl)-3-buten-2-one (E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one 6285057 PubChem C13H20O FETSKTIMHFKZNF-AATRIKPKSA-N CC1CC(=CC(C1/C=C/C(=O)C)C)C 886 0.836 933 946 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alpha,beta-unsaturated carbonyl compounds 6.91
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2B Regular 10.048 440.2774 [M+H]+ 20 0.411 1912363 0.942 LysoPE(15:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(pentadecanoyloxy)propoxy]phosphinic acid HMDB0011502 HMDB C20H42NO7P FGHPDPYCRTXYNZ-LJQANCHMSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN 585 0.715 968 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 7.14
GLIOTOXIN MSI2B Regular 0.621 263.1025 [M+H-S2]+ 20 0.739 2897541 0.868 gliotoxin (3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-2,3,6,10-tetrahydro-5aH-3,10a-epidithiopyrazino[1,2-a]indole-1,4-dione Gliotoxin CHEBI:5385 ChEBI C13H14N2O4S2 FIVPIPIDMRVLAY-RBJBARPLSA-N [H][C@@]12[C@@H](O)C=CC=C1C[C@@]13SS[C@@](CO)(N(C)C1=O)C(=O)N23 482 0.793 922 994 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Gliotoxins 3.12
6-HYDROXYTETRALIN-1-ONE MSI2B Regular 2.073 163.0748 [M+H]+ 20 2.377 1202933 0.857 6-Hydroxy-1-tetralone 6-hydroxytetralin-1-one 4679494 PubChem C10H10O2 FNSQPQKPPGALFA-UHFFFAOYSA-N C1CC2=C(C=CC(=C2)O)C(=O)C1 806 0.755 777 812 NIST20 HighRes MSMS Organic compounds Benzenoids Tetralins Tetralins 4.07
DG 18:1_26:7 MSI2B Regular 11.788 738.6051 [M+NH4]+ 20 1.526 14258286 1 DG 18:1_26:7 MDLB:0168931 MS-DIAL LipidBlast C47H76O5 FOJQSVOQQDKBPG-KBXMKZKONA-N CCCCCCCCC=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 744 0.776 843 928 LipidBlast-Pos NA NA NA NA NA 12.92
TRIMETHYL(2-{[(2R)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2B Regular 14.418 786.5989 [M+H]+ 20 0.471 12100412 0.936 PC(18:0/18:2(9Z,12Z)) trimethyl(2-{[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0008039 HMDB C44H84NO8P FORFDCPQKJHEBF-VPUSDGANSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 607 0.983 996 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.27
1,4-NAPHTHOQUINONE MSI2B Regular 0.556 159.0437 [M+H]+ 20 1.467 3625012 0.938 1,4-naphthoquinone naphthalene-1,4-dione 1,4-naphthoquinone CHEBI:27418 ChEBI C10H6O2 FRASJONUBLZVQX-UHFFFAOYSA-N O=C1C=CC(=O)c2ccccc12 626 0.822 899 965 NIST17 MSMS Organic compounds Benzenoids Naphthalenes Naphthoquinones Naphthoquinones 3.72
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-HYDROXY-6,7-DIKETO-10,13-DIMETHYL-2,3,4,5,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID MSI2B Regular 4.954 405.2624 [M+H]+ 20 4.165 1890513 0.924 (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-6,7-dioxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6,7-diketo-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid 137333800 PubChem C24H36O5 FRIRHJVKXFYECW-ZTERCDMUSA-N C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C 258 0.679 548 638 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 6.6
(4AR,5S)-9-HYDROXY-3,4A,5-TRIMETHYL-4,5,6,7,8,8A,9,9A-OCTAHYDROBENZO[F]BENZOFURAN-2-ONE MSI2B Regular 1.991 251.1636 [M+H]+ 20 3.714 3210352 0.97 (4Ar,5S)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one (4aR,5S)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f]benzofuran-2-one 45359862 PubChem C15H22O3 FRKSUZNYGQQZCP-VNLYWEROSA-N C[C@H]1CCCC2[C@@]1(CC3=C(C(=O)OC3C2O)C)C 657 0.798 750 826 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 5.98
(1S)-TRICYCLO[7.3.1.02,7]TRIDEC-2(7)-EN-13-ONE MSI2B Regular 11.494 191.1425 [M+H]+ 20 3.013 4726166 0.748 (1S)-Tricyclo[7.3.1.02,7]tridec-2(7)-en-13-one (1S)-tricyclo[7.3.1.02,7]tridec-2(7)-en-13-one 16395763 PubChem C13H18O FTBHJFJPRKLLAX-KFJBMODSSA-N C1CCC2=C(C1)CC3CCC[C@@H]2C3=O 784 0.764 834 955 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 7.12
HOMOERIODICTYOL MSI2B Regular 1.492 177.054 [M+H-C6H6O3]+ 20 1.955 461198 0.64 Homoeriodictyol LMPK12140449 LipidMaps C16H14O6 FTODBIPDTXRIGS-ZDUSSCGKSA-N C1(=CC(=C2C(=C1)O[C@@](CC2=O)(C3=CC(=C(C=C3)O)OC)[H])O)O 793 0.88 896 968 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids 3'-O-methylated flavonoids 4.14
(2-{[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 14.066 782.567 [M+H]+ 20 0.51 17246801 0.994 PC(18:2(9Z,12Z)/18:2(9Z,12Z)) (2-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0008138 HMDB C44H80NO8P FVXDQWZBHIXIEJ-LNDKUQBDSA-N CCCCCC=C/CC=C/CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 524 0.819 947 953 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.26
3-(2-PYRIDYL)PROPAN-1-OL MSI2B Regular 0.934 138.0913 [M+H]+ 40 2.562 16548773 0.955 2-Pyridinepropanol 3-(2-pyridyl)propan-1-ol 72922 PubChem C8H11NO FVZXYJDGVYLMDB-UHFFFAOYSA-N C1=CC=NC(=C1)CCCO 626 0.666 683 725 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives NA Pyridines and derivatives 2.98
(2S)-1-[(9Z)-HEXADEC-9-ENOYLOXY]-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATE MSI2B Regular 14.614 610.5403 [M+NH4]+ 20 1.302 48427996 0.983 DG(16:1(9Z)/18:1(9Z)/0:0) (2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate HMDB0007131 HMDB C37H68O5 FWWLDEIJAPIBES-DATDAJMQSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCC)OC(=O)CCCCCCCC=C/CCCCCCCC 727 0.829 883 917 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.89
(E)-N-HOMOVERATRYL-N-METHYL-3-PHENYL-ACRYLAMIDE MSI2B Regular 1.96 196.1331 [M+H-C9H6O]+ 40 2.301 186291 0.802 Lemairamide (E)-N-homoveratryl-N-methyl-3-phenyl-acrylamide 9468490 PubChem C20H23NO3 FXPCTDSVAYDNFM-ZRDIBKRKSA-N CN(CCC1=CC(=C(C=C1)OC)OC)C(=O)/C=C/C2=CC=CC=C2 517 0.664 796 871 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acids and derivatives 8.39
6-PROPYLOXAN-2-ONE MSI2B Regular 0.769 125.0955 [M+H-H2O]+ 20 2.481 711205 0.909 xi-Tetrahydro-6-propyl-2H-pyran-2-one 6-propyloxan-2-one HMDB0038310 HMDB C8H14O2 FYTRVXSHONWYNE-UHFFFAOYSA-N CCCC1CCCC(=O)O1 811 0.913 847 992 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 3.73
PROP-2-YN-1-YL (2E,4E)-3,7,11-TRIMETHYLDODECA-2,4-DIENOATE MSI2B Regular 12.853 277.2156 [M+H]+ 20 3.154 338796 0.331 kinoprene prop-2-yn-1-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate CHEBI:39243 ChEBI C18H28O2 FZRBKIRIBLNOAM-WHVZTFIZSA-N CC(C)CCCC(C)CC=CC(C)=CC(=O)OCC#C 570 0.788 728 826 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 9.83
CER(D18:0/16:0) MSI2B Regular 14.184 540.5335 [M+H]+ 20 1.313 7542376 0.991 Cer(d18:0/16:0) N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide Cer(d18:0/16:0) HMDB0011760 HMDB C34H69NO3 GCGTXOVNNFGTPQ-JHOUSYSJSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC 473 0.707 570 591 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.62
PC O-36:3 MSI2B Regular 14.402 770.6066 [M+H]+ 20 0.93 596649 1 PC O-36:3 MDLB:0378925 MS-DIAL LipidBlast C44H84NO7P GDJAIASCRXEGBE-JRQMLGJJNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC=C/CC=C/CC=C/CCCCCCC 520 0.767 929 990 LipidBlast-Pos 12.34
(1S,4AS,5R,6R)-6-HYDROXY-5-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-1,4A,6-TRIMETHYL-DECALIN-1-CARBOXYLIC ACID MSI2B Regular 10.772 275.2365 [M+H-CH4O3]+ 20 3.422 15395104 0.985 (1S,4As,5R,6R)-6-hydroxy-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (1S,4aS,5R,6R)-6-hydroxy-5-[(Z)-5-hydroxy-3-methyl-pent-3-enyl]-1,4a,6-trimethyl-decalin-1-carboxylic acid 24039356 PubChem C20H34O4 GFYNKSLVMQVEBT-BAUVLOOGSA-N C/C(=C/CO)/CC[C@@H]1[C@]2(CCC[C@](C2CC[C@@]1(C)O)(C)C(=O)O)C 729 0.907 810 863 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 6.78
3-KETOCHOLESTEROL MSI2B Regular 13.872 385.3466 [M+H]+ 40 2.589 100113394 0.984 3-ketocholesterol Cholest-5-en-3-one 3-ketocholesterol LMST01010248 LipidMaps C27H44O GGCLNOIGPMGLDB-GYKMGIIDSA-N [C@]12([C@](CC[C@]3([C@]1(CC[C@@]3([C@](CCCC(C)C)([H])C)[H])[H])C)([C@@]4(C(=CC2)CC(CC4)=O)C)[H])[H] 943 0.891 959 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.98
PIPERIDINE-1-CARBOXYLIC ACID PHENYL ESTER MSI2B Regular 0.544 112.0752 [M+H-C6H6O]+ 20 1.763 91959 0.447 Phenyl piperidine-1-carboxylate piperidine-1-carboxylic acid phenyl ester 283449 PubChem C12H15NO2 GGZDLAOKPXEJCP-UHFFFAOYSA-N C1CCN(CC1)C(=O)OC2=CC=CC=C2 231 0.693 438 977 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 5.54
DIDODECYL THIOBISPROPANOATE MSI2B Regular 14.398 515.4129 [M+H]+ 20 1.202 1735917 0.985 Didodecyl thiobispropanoate dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate Didodecyl thiobispropanoate HMDB0040172 HMDB C30H58O4S GHKOFFNLGXMVNJ-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC 882 0.734 956 973 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 13.3
(4E)-1,7-BIS(4-HYDROXYPHENYL)HEPT-4-EN-3-ONE MSI2B Regular 3.87 133.0647 [M+H-C10H12O2]+ 40 2.582 868197 0.79 (4E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one (4E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one HMDB0138206 HMDB C19H20O3 GIKJADRKBZHVCY-DUXPYHPUSA-N [H]C(CCC1=CC=C(O)C=C1)=C([H])C(=O)CCC1=CC=C(O)C=C1 873 0.857 934 960 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Linear diarylheptanoids 7.11
(2S)-1-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (13Z)-DOCOS-13-ENOATE MSI2B Regular 16.43 694.6339 [M+NH4]+ 20 1.164 3074554 0.997 DG(18:1(9Z)/22:1(13Z)/0:0) (2S)-1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (13Z)-docos-13-enoate HMDB0007232 HMDB C43H80O5 GIMFDENDLRGOPW-YHSFMADTSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCCCCCC=C/CCCCCCCC 709 0.845 873 896 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.88
METHYL (2S)-2-(2-CHLOROPHENYL)-2-{4H,5H,6H,7H-THIENO[3,2-C]PYRIDIN-5-YL}ACETATE MSI2B Regular 8.532 322.0661 [M+H]+ 40 2.169 81109207 0.97 Clopidogrel methyl (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetate HMDB0005011 HMDB C16H16ClNO2S GKTWGGQPFAXNFI-HNNXBMFYSA-N [H][C@@](N1CCC2=C(C1)C=CS2)(C(=O)OC)C1=CC=CC=C1Cl 953 0.874 968 976 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Alpha amino acid esters 6.62
9-OXO-11S,15S-DIHYDROXY-13E-PROSTAENOIC ACID MSI2B Regular 5.312 337.2368 [M+H-H2O]+ 20 4.196 2213468 0.928 11-beta-PGE1 9-oxo-11S,15S-dihydroxy-13E-prostaenoic acid LMFA03010106 LipidMaps C20H34O5 GMVPRGQOIOIIMI-FZYGRIMQSA-N [C@H]1([C@H](C(C[C@@H]1O)=O)CCCCCCC(O)=O)/C=C/[C@H](CCCCC)O 725 0.819 802 819 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.49
N-[(4Z,8Z)-1,3-DIHYDROXYOCTADECA-4,8-DIEN-2-YL]HEXADECANAMIDE MSI2B Regular 13.814 536.504 [M+H]+ 20 2.036 6332380 1 N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide N-[(4Z,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide HMDB0035480 HMDB C34H65NO3 GMWIWVUTMCBDSP-RTXSCNSFSA-N CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=C/CCC=C/CCCCCCCCC 584 0.695 714 932 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides 12.42
3-(4-AMINO-1-OXO-2,3-DIHYDRO-1H-ISOINDOL-2-YL)PIPERIDINE-2,6-DIONE MSI2B Regular 0.901 260.1029 [M+H]+ 40 3.002 1074418 0.907 Lenalidomide 3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione HMDB0014623 HMDB C13H13N3O3 GOTYRUGSSMKFNF-UHFFFAOYSA-N NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O 500 0.676 661 737 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isoindoles and derivatives Isoindolines Isoindolones 2.94
SL 17:0;O/16:1;O MSI2B Regular 12.785 604.4592 [M+H]+ 20 1.71 5749211 0.919 SL 17:0;O/16:1;O MDLB:0434128 MS-DIAL LipidBlast C33H65NO6S GQJCABQMXBISGH-ZZEZOPTANA-N CCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)C(O)CCCCC=C/CCCCCCCC 639 0.716 781 906 LipidBlast-Pos NA NA NA NA NA 10.63
1-(10Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHO-(1'-RAC-GLYCEROL) MSI2B Regular 14.874 325.2733 [M+H-C3H9O6P]+ 20 2.796 207628 0.629 1-(10Z-Heptadecenoyl)-sn-glycero-3-phospho-(1'-rac-glycerol) NIST:1280941 NIST MS C23H45O9P GRUKCSTWSXHHCN-UHFFFAOYSA-N C(COP(OCC(CO)O)(=O)O)(COC(CCCCCCCCC=CCCCCCC)=O)O 587 0.661 695 818 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoglycerols Lysophosphatidylglycerols 7.19
(Z)-2-HEXYL-3-PHENYL-ACROLEIN MSI2B Regular 2.623 147.0804 [M+H-C5H10]+ 40 2.608 570009 0.948 2-Benzylideneoctanal (Z)-2-hexyl-3-phenyl-acrolein 1715135 PubChem C15H20O GUUHFMWKWLOQMM-QINSGFPZSA-N CCCCCC/C(=C/C1=CC=CC=C1)/C=O 885 0.83 926 950 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamaldehydes NA Cinnamaldehydes 9.13
ALPHA-TOCOPHEROL MSI2B Regular 10.941 431.3875 [M+H]+ 20 1.055 6590337 0.977 alpha-Tocopherol (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol Alpha-tocopherol HMDB0001893 HMDB C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1 889 0.727 976 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Tocopherols 12.53
(2S)-1-HYDROXY-3-(PENTADECANOYLOXY)PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE MSI2B Regular 14.791 598.5405 [M+NH4]+ 20 2.208 817507 1 DG(15:0/18:1(9Z)/0:0) (2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate HMDB0007073 HMDB C36H68O5 GWAPRYUVSHVZHN-PDGPHRJUSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CCCCCCCC 543 0.656 735 920 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.88
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID MSI2B Regular 5.277 319.2262 [M+H-H2O]+ 20 3.808 1427871 0.963 (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (2E,6E,10Z)-12-hydroxy-6-methyl-10-methylol-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid 23872020 PubChem C20H32O4 GWVCYAYKRPLWGK-AAMZJHKISA-N CC(=CCC/C(=CCC/C(=C/CC/C(=C/CO)/CO)/C)/C(=O)O)C 736 0.704 733 805 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 8.08
4-[(2R,3R)-3-METHYL-5-[(E)-PROP-1-ENYL]COUMARAN-2-YL]PHENOL MSI2B Regular 5.103 267.138 [M+H]+ 40 3.111 457746 0.531 Conocarpan 4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]coumaran-2-yl]phenol 10999992 PubChem C18H18O2 GXJSAHXNLJFDPO-CGBXWHSCSA-N C/C=C/C1=CC2=C(C=C1)O[C@H]([C@@H]2C)C3=CC=C(C=C3)O 494 0.676 746 839 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids 2-arylbenzofuran flavonoids 7.6
N-[2-(1H-INDOL-3-YL)ETHYL]-4-PHENYL-BENZAMIDE MSI2B Regular 3.633 144.0807 [M+H-C13H11NO]+ 80 2.603 30181150 0.951 N-(2-(1H-Indol-3-yl)ethyl)biphenyl-4-carboxamide N-[2-(1H-indol-3-yl)ethyl]-4-phenyl-benzamide 787236 PubChem C23H20N2O GYEGDDXJVFNDOP-UHFFFAOYSA-N C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCC3=CNC4=CC=CC=C43 929 0.905 956 968 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Biphenyls and derivatives 8.92
7-(DIMETHYLAMINO)-4-METHYL-COUMARIN MSI2B Regular 2.307 204.102 [M+H]+ 40 3.419 6526627 0.891 7-Dimethylamino-4-methylcoumarin 7-(dimethylamino)-4-methyl-coumarin 6867 PubChem C12H13NO2 GZEYLLPOQRZUDF-UHFFFAOYSA-N CC1=CC(=O)OC2=C1C=CC(=C2)N(C)C 668 0.749 751 796 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives NA Coumarins and derivatives 5.34
1-[(5Z,8Z,11Z,14Z)-EICOSA-5,8,11,14-TETRAENYL]-3-PYRROLINE-2,5-QUINONE MSI2B Regular 9.101 370.2758 [M+H]+ 20 3.405 5280300 0.84 N-Arachidonylmaleimide 1-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenyl]-3-pyrroline-2,5-quinone 25021164 PubChem C24H35NO2 GZNZRHSGGQUYAP-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCCN1C(=O)C=CC1=O 510 0.733 712 809 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Pyrrolidones Maleimides 11.85
(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE MSI2B Regular 2.844 158.0964 [M+H-C2H2O]+ 40 3.077 228695 0.417 (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE (3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one DB08186 DrugBank C13H13NO HCYQBFAGILCNRB-BQYQJAHWSA-N CN1C=C(C=CC(C)=O)C2=CC=CC=C12 605 0.696 827 897 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives N-alkylindoles N-alkylindoles 5.85
3-METHYL-1-PHENYL-BUTAN-1-ONE MSI2B Regular 11.566 145.101 [M+H-H2O]+ 40 2.41 92277 0.777 Isovalerophenone 3-methyl-1-phenyl-butan-1-one 68493 PubChem C11H14O HEOVGVNITGAUKL-UHFFFAOYSA-N CC(C)CC(=O)C1=CC=CC=C1 577 0.668 804 860 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 6.54
4-(METHYLAMINO)-1-(3-PYRIDYL)BUTAN-1-OL MSI2B Regular 4.793 163.1233 [M+H-H2O]+ 40 2.795 4967101 0.933 rac-4-(Methylamino)-1-(3-pyridyl)-1-butanol 4-(methylamino)-1-(3-pyridyl)butan-1-ol 4071159 PubChem C10H16N2O HGDXAKRZPVKQSZ-UHFFFAOYSA-N CNCCCC(C1=CN=CC=C1)O 958 0.896 964 972 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 3.58
(2E,4E)-5-(1-HYDROXY-4-KETO-2,6,6-TRIMETHYL-CYCLOHEX-2-EN-1-YL)-3-METHYL-PENTA-2,4-DIENOIC ACID METHYL ESTER MSI2B Regular 2.982 223.0967 [M+H-C4H8]+ 40 2.915 499696 0.82 Methyl (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate (2E,4E)-5-(1-hydroxy-4-keto-2,6,6-trimethyl-cyclohex-2-en-1-yl)-3-methyl-penta-2,4-dienoic acid methyl ester 5375188 PubChem C16H22O4 HHDYPZVHXGPCRG-HRCSPUOPSA-N CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)OC)/C)O)(C)C 487 0.707 770 826 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 5.7
1-METHYL-3-[(2R)-1-METHYL-2-PYRROLIDINYL]PYRIDIN-1-IUM MSI2B Regular 2.647 177.1386 [Cat]+ 40 2.32 28231556 0.916 1-Methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium 1-methyl-3-[(2R)-1-methyl-2-pyrrolidinyl]pyridin-1-ium 185343 PubChem [C11H17N2]+ HIOROZIUERMMRQ-LLVKDONJSA-N CN1CCC[C@@H]1C2=C[N+](=CC=C2)C 969 0.844 956 963 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 5.21
(2S)-2-(P-TOLYL)CHROMAN-4-ONE MSI2B Regular 1.595 121.0283 [M+H-C9H10]+ 40 1.9 200561 0.957 2-(4-Methylphenyl)-2,3-dihydro-4H-chromen-4-one (2S)-2-(p-tolyl)chroman-4-one 6542093 PubChem C16H14O2 HITISLKGAFZTFZ-INIZCTEOSA-N CC1=CC=C(C=C1)[C@@H]2CC(=O)C3=CC=CC=C3O2 528 0.777 783 998 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Flavanones 6.66
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-1-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-7A-METHYL-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL MSI2B Regular 12.531 395.3301 [M+H-H2O]+ 20 3.795 2757231 0.537 Doxercalciferol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol DB06410 DrugBank C28H44O2 HKXBNHCUPKIYDM-CGMHZMFXSA-N [H]C(C([H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C([H])=C(/[H])[C@]([H])(C)C(C)C)=C1/C[C@@]([H])(O)C[C@]([H])(O)C1=C 650 0.762 749 789 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 10.91
NOROXYMORPHONE MSI2B Regular 2.698 288.1231 [M+H]+ 40 3.126 11572287 0.929 noroxymorphone (1S,5R,13R,17S)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0�,¹�.0�,¹�]octadeca-7(18),8,10-trien-14-one HMDB0061073 HMDB C16H17NO4 HLMSIZPQBSYUNL-IPOQPSJVSA-N [H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1(O)[C@@]45CCN2)=C(O)C=C3 907 0.845 942 949 NIST17 MSMS Organic compounds Benzenoids Phenanthrenes and derivatives NA Phenanthrenes and derivatives 4.13
DG 18:0_20:3 MSI2B Regular 15.362 664.5872 [M+NH4]+ 20 2.798 1696635 0.937 DG 18:0_20:3 MDLB:0168760 MS-DIAL LipidBlast C41H74O5 HNIUPWXDMUKNJU-JTBMWNAQNA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=C/CC=C/CC=C/CC 514 0.746 753 979 LipidBlast-Pos 12.88
3-METHYL-1-(4-PIPERIDYL)PIPERIDINE MSI2B Regular 3.07 100.1117 [M+H-C5H9N]+ 20 1.167 2353945 0.815 4-(3-Methyl-piperidin-1-yl)-piperidine 3-methyl-1-(4-piperidyl)piperidine 2760044 PubChem C11H22N2 HOMQMBUOTAUPAK-UHFFFAOYSA-N CC1CCCN(C1)C2CCNCC2 585 0.855 967 999 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aminopiperidines 5.6
SOYACEREBROSIDE I MSI2B Regular 13.55 714.5513 [M+H]+ 20 2.488 608771 1 Soyacerebroside I CHEBI:142276 ChEBI C40H75NO9 HOMYIYLRRDTKAA-HIMJKWBMSA-N O(C[C@@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)NC(=O)[C@@H](CCCCCCCCCCCCCC)O)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O 753 0.73 791 933 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosyl-N-acylsphingosines 10.59
2-BENZOYLOXYETHYL(TRIMETHYL)AMMONIUM MSI2B Regular 3.2 208.1327 [M]+ 20 0.645 3145076 0.531 Benzoylcholine 2-benzoyloxyethyl(trimethyl)ammonium 16632 PubChem C12H18NO2 HOPVGFKDVOOCHD-UHFFFAOYSA-N C[N+](C)(C)CCOC(=O)C1=CC=CC=C1 355 0.917 794 968 MONA Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 4.98
1-(3,4-DICHLOROPHENYL)-3-[2-(1H-IMIDAZOL-5-YL)ETHYL]UREA MSI2B Regular 0.937 112.0868 [M+H-C7H3Cl2NO]+ 40 1.96 23303479 0.96 1-(3,4-Dichlorophenyl)-3-[2-(1H-imidazol-4-yl)ethyl]urea 1-(3,4-dichlorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea 3556281 PubChem C12H12Cl2N4O HPCOUHQWMCVIDR-UHFFFAOYSA-N C1=CC(=C(C=C1NC(=O)NCCC2=CN=CN2)Cl)Cl 785 0.844 918 940 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylureas N-phenylureas 4.46
SENKIRKINE MSI2B Regular 1.781 150.0909 [M+H-C10H16O5]+ 80 2.905 20176788 0.97 Senkirkine Senkirkine CHEBI:9111 ChEBI C19H27NO6 HPDHKHMHQGCNPE-QLJRNOHWSA-N CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O 744 0.713 753 792 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 5.9
12-(CYCLOHEXYLCARBAMOYLAMINO)LAURIC ACID MSI2B Regular 12.165 198.1849 [M+H-C7H13NO2]+ 20 3.283 879615 1 CUDA 12-(cyclohexylcarbamoylamino)lauric acid 22978774 PubChem C19H36N2O3 HPTJABJPZMULFH-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCCCCCCCCCCC(=O)O 693 0.784 788 812 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 8.44
OMEGA-3-ARACHIDONIC ACID MSI2B Regular 7.723 305.2466 [M+H]+ 20 3.737 1276752 1 Cis-8,11,14,17-Eicosatetraenoic acid (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid omega-3-Arachidonic acid HMDB0002177 HMDB C20H32O2 HQPCSDADVLFHHO-LTKCOYKYSA-N CCC=C/CC=C/CC=C/CC=C/CCCCCCC(O)=O 784 0.83 849 895 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.88
2E,4E-DODECADIENOIC ACID MSI2B Regular 8.017 179.1426 [M+H-H2O]+ 20 2.862 3266588 0.77 2E,4E-dodecadienoic acid LMFA01030230 LipidMaps C12H20O2 HQSBWLQFLLMPKC-BNFZFUHLSA-N C(O)(=O)/C=C/C=C/CCCCCCC 936 0.827 944 953 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 6.31
(3AS,6Z,10Z,11AR)-6,10-DIMETHYL-3-METHYLENE-3A,4,5,8,9,11A-HEXAHYDROCYCLODECA[B]FURAN-2-ONE MSI2B Regular 11.555 187.1482 [M+H-CH2O2]+ 40 2.477 371033 1 Costunolide (3aS,6Z,10Z,11aR)-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 5458201 PubChem C15H20O2 HRYLQFBHBWLLLL-IKTIWSOHSA-N C/C/1=C/CC/C(=C[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C 558 0.68 776 868 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Germacranolides and derivatives 7.06
N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]CYCLOPROPANECARBOXAMIDE MSI2B Regular 3.358 242.1176 [M+H-NH3]+ 40 3.937 1525607 0.572 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide N-[2-(5-methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide 2877 PubChem C15H18N2O2 HSOHROOUHRUSJR-UHFFFAOYSA-N COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3CC3 503 0.682 651 779 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles 5.31
4-(3-ETHOXY-3-KETO-PROPANOYL)PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER MSI2B Regular 1.487 198.1124 [M+H-C8H8O2]+ 40 3.134 272652 0.565 Benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate 4-(3-ethoxy-3-keto-propanoyl)piperidine-1-carboxylic acid benzyl ester 10449485 PubChem C18H23NO5 HSYRPXCJJXOCKE-UHFFFAOYSA-N CCOC(=O)CC(=O)C1CCN(CC1)C(=O)OCC2=CC=CC=C2 313 0.657 534 684 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyloxycarbonyls Benzyloxycarbonyls 6.64
(2R)-2-[(2R,5S)-5-[(2S)-2-HYDROXYBUTYL]TETRAHYDROFURAN-2-YL]PROPIONIC ACID MSI2B Regular 6.033 181.122 [M+H-2H2O]+ 20 2.723 18787268 0.973 (2R)-2-[(2R,5S)-5-[(2S)-2-Hydroxybutyl]oxolan-2-yl]propanoic acid (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]tetrahydrofuran-2-yl]propionic acid 11053074 PubChem C11H20O4 HTCUURQJNZBKIA-XFWSIPNHSA-N CC[C@@H](C[C@@H]1CC[C@@H](O1)[C@@H](C)C(=O)O)O 591 0.689 627 636 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxolanes Oxolanes 3.23
(2-{[(2R)-3-[(1Z)-HEXADEC-1-EN-1-YLOXY]-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 11.283 480.345 [M+H]+ 40 1.688 5822905 0.981 LysoPC(P-16:0) (2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010407 HMDB C24H50NO6P HTZINLFNXLXRBC-CQLBIITFSA-N CCCCCCCCCCCCCCC=C/OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 941 0.784 968 979 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl)-glycero-3-phosphocholines 9.29
SINAPINE MSI2B Regular 3.123 310.1649 [M]+ 20 0.35 346454032 0.748 Sinapine (2-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium Sinapine HMDB0029379 HMDB C16H24NO5 HUJXHFRXWWGYQH-UHFFFAOYSA-O COC1=CC(C=C/C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O 579 0.798 965 999 MONA Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 5.07
8-HYDROXY-2,10,10-TRIMETHYL-TRICYCLO[6.3.0.01,5]UNDEC-6-ENE-6-CARBOXYLIC ACID MSI2B Regular 6.738 187.1481 [M+H-CH4O3]+ 40 2.952 2530980 0.977 8-Hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid 8-hydroxy-2,10,10-trimethyl-tricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid 128963627 PubChem C15H22O3 HVBQZYOWNDKXFI-UHFFFAOYSA-N CC1CCC2C13CC(CC3(C=C2C(=O)O)O)(C)C 932 0.88 945 971 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Triquinane sesquiterpenoids 5.48
CHOLESTEROL MSI2B Regular 12.264 369.3507 [M+H-H2O]+ 20 3.33 9306330 0.94 Cholesterol (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol Cholesterol HMDB0000067 HMDB C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C 992 0.974 992 993 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 11.14
3,5-LUTIDINE MSI2B Regular 1.598 108.0807 [M+H]+ 80 2.493 680786 0.972 3,5-DIMETHYLPYRIDINE 3,5-lutidine 11565 PubChem C7H9N HWWYDZCSSYKIAD-UHFFFAOYSA-N CC1=CC(=CN=C1)C 729 0.768 844 875 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Methylpyridines Methylpyridines 4.22
1-METHYLAZEPAN-4-ONE MSI2B Regular 1.23 128.1066 [M+H]+ 20 2.63 2356614 0.856 1-Methylazepan-4-one 1-methylazepan-4-one 262586 PubChem C7H13NO HXCVYSRFFKEHEA-UHFFFAOYSA-N CN1CCCC(=O)CC1 688 0.754 775 880 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azepanes Azepanes 3.32
CER 18:1;2O/24:1 MSI2B Regular 15.481 648.6287 [M+H]+ 20 1.575 3232779 0.823 Cer 18:1;2O/24:1 MDLB:0081316 MS-DIAL LipidBlast C42H81NO3 HZPUWSUHFOTSAY-AKTWBEBINA-N CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCC=C/CCCCCCCCCC 879 0.812 924 948 LipidBlast-Pos 12.39
(E)-3-(1,3-BENZODIOXOL-5-YL)ACROLEIN MSI2B Regular 0.921 147.0435 [M+H-CH2O]+ 20 1.408 2542496 0.883 3-(1,3-Benzodioxol-5-yl)acrylaldehyde (E)-3-(1,3-benzodioxol-5-yl)acrolein 5374493 PubChem C10H8O3 HZUFMSJUNLSDSZ-OWOJBTEDSA-N C1OC2=C(O1)C=C(C=C2)/C=C/C=O 528 0.739 877 953 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles Benzodioxoles 3.83
[(2R,5S)-5-PHENYLTETRAHYDROFURAN-2-YL]METHYLAMINE MSI2B Regular 8.953 178.123 [M+H]+ 40 1.387 3427769 0.765 [(2R,5S)-5-Phenyloxolan-2-yl]methanamine [(2R,5S)-5-phenyltetrahydrofuran-2-yl]methylamine 93115968 PubChem C11H15NO IAIACGGIZWXQIK-MNOVXSKESA-N C1C[C@H](O[C@H]1CN)C2=CC=CC=C2 440 0.652 744 775 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 4.44
1,2-DIMETHYL-4,5-DINITRO-BENZENE MSI2B Regular 2.432 121.0646 [M+H-N2O3]+ 40 1.909 631755 0.745 4,5-Dinitro-o-xylene 1,2-dimethyl-4,5-dinitro-benzene 69120 PubChem C8H8N2O4 IBJDGNVJTZEYRU-UHFFFAOYSA-N CC1=CC(=C(C=C1C)[N+](=O)[O-])[N+](=O)[O-] 783 0.807 867 955 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 3.8
(4S)-2BETA,3BETA-DIHYDROXYOLEAN-12-ENE-23,28-DIOIC ACID MSI2B Regular 10.361 457.3293 [M+H-CH2O2]+ 40 3.153 249604 0.732 Medicagenic acid (4S)-2beta,3beta-Dihydroxyolean-12-ene-23,28-dioic acid LMPR0106150034 LipidMaps C30H46O6 IDGXIXSKISLYAC-WNTKNEGGSA-N [C@]12([C@]([C@]3(C([C@]4([C@@](CCC(C4)(C)C)(C(O)=O)CC3)[H])=CC1)C)(CC[C@@]5([C@@]2(C[C@H](O)[C@@H]([C@]5(C(O)=O)C)O)C)[H])C)[H] 594 0.771 788 883 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 8.45
4-(3-CHLORO-4-FLUORO-ANILINO)-6-(3-MORPHOLINOPROPOXY)QUINAZOLIN-7-OL MSI2B Regular 2.347 128.1067 [M+H-C14H9ClFN3O2]+ 20 1.882 111865648 0.676 O-Desmethyl Gefitinib 4-(3-chloro-4-fluoro-anilino)-6-(3-morpholinopropoxy)quinazolin-7-ol 135496227 PubChem C21H22ClFN4O3 IFMMYZUUCFPEHR-UHFFFAOYSA-N C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)O 570 0.795 805 959 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinazolinamines 6.55
5-HEXYLOXOLAN-2-ONE MSI2B Regular 7.575 135.1164 [M+H-2H2O]+ 20 2.228 444135 0.724 xi-5-Hexyldihydro-2(3H)-furanone 5-hexyloxolan-2-one HMDB0037217 HMDB C10H18O2 IFYYFLINQYPWGJ-UHFFFAOYSA-N CCCCCCC1CCC(=O)O1 805 0.875 874 975 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 5.63
(2R)-3-(DECANOYLOXY)-2-(DODECANOYLOXY)PROPYL TETRADECANOATE MSI2B Regular 15.813 656.5818 [M+NH4]+ 20 2.009 502595 1 TG(14:0/12:0/10:0) (2R)-3-(decanoyloxy)-2-(dodecanoyloxy)propyl tetradecanoate HMDB0099298 HMDB C39H74O6 IGFLMGKVDGKBEZ-PSXMRANNSA-N [H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC 604 0.732 808 954 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols 13.4
(3R)-3-(3-HYDROXY-3-METHYL-BUTANOYL)OXY-4-(TRIMETHYLAMMONIO)BUTYRATE MSI2B Regular 1.357 262.1648 [M+H]+ 40 1.33 15370724 0.97 (3R)-3-(3-hydroxy-3-methyl-1-oxobutoxy)-4-(trimethylammonio)butanoate (3R)-3-(3-hydroxy-3-methyl-butanoyl)oxy-4-(trimethylammonio)butyrate 131668011 PubChem C12H23NO5 IGLHHSKNBDXCEY-SECBINFHSA-N CC(C)(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O 698 0.838 974 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.94
(3R)-3-[(2-METHYLBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 2.504 246.1696 [M+H]+ 20 1.29 27876107 0.977 (R)-2-methylbutyrylcarnitine (3R)-3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate CHEBI:84840 ChEBI C12H23NO4 IHCPDBBYTYJYIL-QVDQXJPCSA-N CCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 882 0.916 973 984 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 3.55
(2-{[(2R)-2-HYDROXY-3-(OCTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 11.763 524.3706 [M+H]+ 40 1.654 29863294 1 LysoPC(18:0) (2-{[(2R)-2-hydroxy-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010384 HMDB C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 986 0.813 990 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 10.33
PC O-36:1 MSI2B Regular 15.076 774.6356 [M+H]+ 20 0.744 708738 1 PC O-36:1 MDLB:0378922 MS-DIAL LipidBlast C44H88NO7P IIOOVJGBEQXRHD-VXPUYCOJNA-N CCCCCCCCCCC=C/CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 549 0.781 948 990 LipidBlast-Pos 12.39
PYRIDINE-2,5-DICARBOXYLIC ACID DIPROPYL ESTER MSI2B Regular 1.753 210.0759 [M+H-C3H6]+ 20 2.146 3215670 0.575 Dipropyl 2,5-pyridinedicarboxylate pyridine-2,5-dicarboxylic acid dipropyl ester 8693 PubChem C13H17NO4 IITCWRFYJWUUPC-UHFFFAOYSA-N CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC 520 0.725 684 801 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 5.55
5-DODECENOIC ACID MSI2B Regular 8.303 181.1584 [M+H-H2O]+ 20 2.957 3447055 0.894 5Z-Dodecenoic acid (5Z)-dodec-5-enoic acid 5-Dodecenoic acid HMDB0000529 HMDB C12H22O2 IJBFSOLHRKELLR-FPLPWBNLSA-N CCCCCCC=C/CCCC(O)=O 976 0.98 978 988 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 6.69
(1R,2S,5S,8R)-7,7-DIMETHYL-6-METHYLENE-TRICYCLO[6.2.1.01,5]UNDECANE-2-CARBOXYLIC ACID MSI2B Regular 5.309 189.1633 [M+H-CH2O2]+ 20 2.784 1636692 0.85 Zizanoic acid (1R,2S,5S,8R)-7,7-dimethyl-6-methylene-tricyclo[6.2.1.01,5]undecane-2-carboxylic acid 21764437 PubChem C15H22O2 IJGMVUXEZUEDJR-RTWAVKEYSA-N CC1([C@@H]2CC[C@@]3(C2)[C@@H](C1=C)CC[C@@H]3C(=O)O)C 919 0.949 939 981 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 6.41
(2S,3S,4S,5R,6S)-6-[[(4R,4AS,7AR,12BS)-4A-HYDROXY-7-KETO-3-METHYL-2,4,5,6,7A,13-HEXAHYDRO-1H-4,12-METHANOBENZOFURO[3,2-E]ISOQUINOLIN-9-YL]OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 4.763 302.1387 [M+H-C6H8O6]+ 40 3.634 23300919 0.969 UNII-CS1J30867C (2S,3S,4S,5R,6S)-6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-keto-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 91800215 PubChem C23H27NO10 ILRLBQVIWURYLX-WUDROUKASA-N CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O4)O 914 0.875 937 942 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 3.44
PEIMININE MSI2B Regular 7.114 430.3312 [M+H]+ 80 3.598 55813383 0.976 verticinone (2S,6S,10S,15S,20S,23R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one Peiminine 5320446 PubChem C27H43NO3 IQDIERHFZVCNRZ-GAJVHJNZSA-N C[C@H]1CCC2[C@@](C3CCC4[C@@H]5CC(=O)C6C[C@H](CC[C@@]6(C5CC4[C@@H]3CN2C1)C)O)(C)O 351 0.658 547 646 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Cerveratrum-type alkaloids 9.17
(Z)-LIGUSTILIDE MSI2B Regular 1.616 191.1061 [M+H]+ 20 1.705 4921061 0.991 (Z)-ligustilide CHEBI:68232 ChEBI C12H14O2 IQVQXVFMNOFTMU-FLIBITNWSA-N CCCC=C1OC(=O)C2=C/1CCC=C2 243 0.668 532 540 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isobenzofurans NA Isobenzofurans 5.84
N-(1,3-DIHYDROXYPROPAN-2-YL)-9S,11R,15S-TRIHYDROXY-5Z,13E-PROSTADIENOYL AMINE MSI2B Regular 7.908 410.29 [M+H-H2O]+ 40 2.561 45439302 0.98 PGF2alpha-dihydroxypropanylamine N-(1,3-dihydroxypropan-2-yl)-9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl amine LMFA03010193 LipidMaps C23H41NO6 IRAOUIWKWHBHDC-GKUWGJHRSA-N [C@H]1([C@H]([C@H](C[C@H]1O)O)C/C=CCCCC(NC(CO)CO)=O)/C=C/[C@H](CCCCC)O 422 0.66 657 709 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 5.68
2-BUTYL-3-METHYL-PYRAZINE MSI2B Regular 2.219 151.1228 [M+H]+ 40 3.008 1661223 0.97 2-Butyl-3-methylpyrazine 2-butyl-3-methyl-pyrazine 85228 PubChem C9H14N2 IRSIKJPEFMMRHD-UHFFFAOYSA-N CCCCC1=NC=CN=C1C 718 0.728 787 895 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrazines Pyrazines 5.02
(E)-3-[5-[(E)-4-HYDROXY-3-METHYL-BUT-2-ENYL]-1-METHYL-IMIDAZOL-4-YL]ACRYLIC ACID METHYL ESTER MSI2B Regular 2.276 219.1128 [M+H-CH4O]+ 40 3.691 4170192 0.974 Methyl (E)-3-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1-methylimidazol-4-yl]prop-2-enoate (E)-3-[5-[(E)-4-hydroxy-3-methyl-but-2-enyl]-1-methyl-imidazol-4-yl]acrylic acid methyl ester 99880273 PubChem C13H18N2O3 ISZRKETYAXFJGG-DLWSCZCPSA-N C/C(=CCC1=C(N=CN1C)/C=C/C(=O)OC)/CO 543 0.735 707 756 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Substituted imidazoles 4.49
2-INDOL-1-YLACETAMIDE MSI2B Regular 5.206 130.065 [M+H-CH3NO]+ 40 2.049 87130 0.759 1H-Indole-1-acetamide 2-indol-1-ylacetamide 4408257 PubChem C10H10N2O IUUZMSMGSOUFTO-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CN2CC(=O)N 508 0.652 799 892 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives N-alkylindoles N-alkylindoles 3.56
2-HYDROXY-6-[(Z)-NONADEC-8-ENYL]BENZOIC ACID MSI2B Regular 8.6 385.3104 [M+H-H2O]+ 40 3.546 19261970 0.981 2-Hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 2-hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 23983732 PubChem C26H42O3 IVDXTHICTYHUOZ-QXMHVHEDSA-N CCCCCCCCCC/C=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O 334 0.75 599 657 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Hydroxybenzoic acid derivatives 11.55
5-(1-ADAMANTYLMETHYLAMINO)PENTYL-TRIMETHYL-AMMONIUM MSI2B Regular 1.804 145.1695 [Cat-C11H16]+ 20 0.542 465873933 0.937 N,N,N-trimethyl-5-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)pentan-1-aminium 5-(1-adamantylmethylamino)pentyl-trimethyl-ammonium 3248290 PubChem [C19H37N2]+ IWYZMMIPAJDJBN-UHFFFAOYSA-N C[N+](C)(C)CCCCCNCC12CC3CC(C1)CC(C3)C2 591 0.694 977 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Tetraalkylammonium salts 7.9
9-METHOXY-2,2-DIMETHYL-6H-PYRANO[3,2-C]QUINOLIN-5-ONE MSI2B Regular 1.854 240.1019 [M+H-H2O]+ 80 3.558 14705927 0.773 9-Methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one 9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one 648601 PubChem C15H15NO3 IXRKDGGGFFCRIR-UHFFFAOYSA-N CC1(C=CC2=C(O1)C3=C(C=CC(=C3)OC)NC2=O)C 452 0.7 652 741 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Pyranoquinolines 5.44
ADAMANTAN-2-ONE MSI2B Regular 11.178 133.1011 [M+H-H2O]+ 20 2.017 594716 0.945 adamantanone adamantan-2-one CHEBI:40611 ChEBI C10H14O IYKFYARMMIESOX-UHFFFAOYSA-N O=C1C2CC3CC(C2)CC1C3 777 0.717 867 983 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Adamantanones 5.32
17-[1-HYDROXY-1-(5-METHYL-2-PIPERIDYL)ETHYL]-10,13-DIMETHYL-2,3,4,7,8,9,11,12,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL MSI2B Regular 13.751 398.3409 [M+H-H2O]+ 80 2.184 11921289 0.987 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)-1-oxidanyl-ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 17-[1-hydroxy-1-(5-methyl-2-piperidyl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 73743978 PubChem C27H45NO2 IYNBEJALSUEFDB-UHFFFAOYSA-N CC1CCC(NC1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O 595 0.747 753 768 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids 22,26-epiminocholestanes 10.54
(4Z,7Z,10Z,13Z,16Z)-N-(2-HYDROXYETHYL)DOCOSA-4,7,10,13,16-PENTAENAMIDE MSI2B Regular 5.058 374.3053 [M+H]+ 40 3.315 671528 0.733 4(Z),7(Z),10(Z),13(Z),16(Z)-N-(2-Hydroxyethyl)-Docosapentaenamide (4Z,7Z,10Z,13Z,16Z)-N-(2-hydroxyethyl)docosa-4,7,10,13,16-pentaenamide 124519289 PubChem C24H39NO2 IZUGLNJRCDBYKA-WMPRHZDHSA-N CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)NCCO 608 0.711 740 893 NIST17 MSMS Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Carboximidic acids 11.77
LATHOSTEROL MSI2B Regular 12.849 369.3521 [M+H-H2O]+ 20 3.639 1013683 0.391 Lathosterol (1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-9-en-5-ol Lathosterol HMDB0001170 HMDB C27H46O IZVFFXVYBHFIHY-SKCNUYALSA-N [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C 850 0.887 880 941 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 11.13
EPA MSI2B Regular 6.103 303.2313 [M+H]+ 20 3.626 6848524 0.919 Eicosapentaenoic acid (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid EPA HMDB0001999 HMDB C20H30O2 JAZBEHYOTPTENJ-JLNKQSITSA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CCCC(O)=O 759 0.867 834 854 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.64
(4-ETHYLBENZYL)-METHYL-AMINE MSI2B Regular 2.403 119.0854 [M+H-CH5N]+ 20 1.065 3964768 0.829 N-Methyl-4-ethylbenzylamine (4-ethylbenzyl)-methyl-amine 2060575 PubChem C10H15N JCSDSVXBTRWEJS-UHFFFAOYSA-N CCC1=CC=C(C=C1)CNC 823 0.797 924 945 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 5.49
(9Z,12Z)-6,8-DIHYDROXYOCTADECA-9,12-DIENOIC ACID MSI2B Regular 8.46 277.2158 [M+H-2H2O]+ 20 3.314 493323 0.998 (9Z,12Z)-6,8-Dihydroxyoctadeca-9,12-dienoic acid (9Z,12Z)-6,8-dihydroxyoctadeca-9,12-dienoic acid 44715198 PubChem C18H32O4 JEJFTAIQLBEZLI-OMBMMOEUSA-N CCCCC/C=CC/C=CC(CC(CCCCC(=O)O)O)O 552 0.725 710 742 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 7.15
(2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE MSI2B Regular 14.93 586.5405 [M+NH4]+ 20 0.993 5052985 0.955 2,3-dipalmitoyl-sn-glycerol (2R)-3-hydroxypropane-1,2-diyl dihexadecanoate CHEBI:77394 ChEBI C35H68O5 JEJLGIQLPYYGEE-MGBGTMOVSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC 651 0.766 929 962 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 13.02
COUMAFURYL MSI2B Regular 1.423 137.0591 [M+H-C9H6O3]+ 20 2.161 592736 0.793 Coumafuryl CHEBI:81858 ChEBI C17H14O5 JFIXKFSJCQNGEK-UHFFFAOYSA-N CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O 629 0.726 758 837 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins 4-hydroxycoumarins 5.48
(E)-5-[(1S,8AS)-5,5,8A-TRIMETHYL-2-METHYLENE-DECALIN-1-YL]-3-METHYL-PENT-2-ENOIC ACID MSI2B Regular 10.914 259.2413 [M+H-CH2O2]+ 20 3.091 9887806 1 (E)-5-[(1S,8As)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enoic acid 23786438 PubChem C20H32O2 JFQBNOIJWROZGE-YSNLAMCCSA-N C/C(=CC(=O)O)/CC[C@H]1C(=C)CCC2[C@@]1(CCCC2(C)C)C 889 0.905 927 932 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 9.26
DG O-18:0_18:1 MSI2B Regular 16.351 626.6072 [M+NH4]+ 20 1.879 835169 1 DG O-18:0_18:1 MDLB:0181761 MS-DIAL LipidBlast C39H76O4 JGNCHBVZFASAST-ZZEZOPTANA-N CCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=C/CCCCCCCC 388 0.654 668 794 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1-alkyl,2-acylglycerols 13.11
8-HYDROXY-5-QUINOLINECARBOXYLIC ACID MSI2B Regular 1.15 190.05 [M+H]+ 40 2.651 1613252 0.97 8-hydroxy-5-quinolinecarboxylic acid CHEBI:93239 ChEBI C10H7NO3 JGRPKOGHYBAVMW-UHFFFAOYSA-N C1=CC2=C(C=CC(=C2N=C1)O)C(=O)O 619 0.699 779 789 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Quinoline carboxylic acids 2.26
1-[3-(ACETYLTHIO)PROPANOYL]-6-METHYL-PIPECOLINIC ACID MSI2B Regular 1.338 144.1021 [M+H-C5H6SO2]+ 20 0.748 23928829 0.906 1-[3-(Acetylsulfanyl)propanoyl]-6-methyl-2-piperidinecarboxylic acid 1-[3-(acetylthio)propanoyl]-6-methyl-pipecolinic acid 2772126 PubChem C12H19NO4S JHFOAISYWJRTIM-UHFFFAOYSA-N CC1CCCC(N1C(=O)CCSC(=O)C)C(=O)O 771 0.968 991 997 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.64
(3-CARBOXYPROPYL)TRIMETHYLAZANIUM MSI2B Regular 0.587 146.117 [Cat]+ 20 2.213 1002590 0.865 4-Trimethylammoniobutanoic acid (3-carboxypropyl)trimethylazanium HMDB0001161 HMDB C7H16NO2 JHPNVNIEXXLNTR-UHFFFAOYSA-O C[N+](C)(C)CCCC(O)=O 344 0.704 686 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Straight chain fatty acids 2.12
METHANESULFONIC ACID [(1R,2R)-2-(METHYLSULFONYLOXYMETHYL)CYCLOHEXYL]METHYL ESTER MSI2B Regular 7.206 109.1007 [M+H-C2H8S2O6]+ 20 1.407 2348595 0.977 (R,R)-1,2-Bis(Methanesulphonyloxymethyl)cyclohexane methanesulfonic acid [(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl ester 253483 PubChem C10H20O6S2 JIHKCHWEXXZTOU-UWVGGRQHSA-N CS(=O)(=O)OC[C@@H]1CCCC[C@H]1COS(=O)(=O)C 894 0.936 977 978 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acid esters 3.9
STEARIDONIC ACID MSI2B Regular 6.813 277.2164 [M+H]+ 20 3.657 426236 1 Stearidonic acid (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid Stearidonic acid HMDB0006547 HMDB C18H28O2 JIWBIWFOSCKQMA-LTKCOYKYSA-N CCC=C/CC=C/CC=C/CC=C/CCCCC(O)=O 657 0.833 783 863 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.9
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 14.091 758.5685 [M+H]+ 40 1.343 22089860 0.989 PC(16:0/18:2(9Z,12Z)) (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007973 HMDB C42H80NO8P JLPULHDHAOZNQI-ZTIMHPMXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CC=C/CCCCC 911 0.8 943 944 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.28
3-(7-METHYLOCTYL)-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE MSI2B Regular 0.803 183.1012 [M+H-C5H10]+ 20 2.507 10874225 0.936 3-(7-Methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one 3-(7-methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one 45359298 PubChem C15H24O3 JOCZSYMETZMYCX-UHFFFAOYSA-N CC(C)CCCCCCC1C2=C(CO1)COC2=O 641 0.658 713 757 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Furofurans Furofurans 7.7
14-HYDROXY-TETRADECANOIC ACID MSI2B Regular 8.762 209.1894 [M+H-2H2O]+ 20 3.302 617747 0.979 omega-hydroxy myristic acid 14-hydroxy-tetradecanoic acid LMFA01050044 LipidMaps C14H28O3 JOSXCARTDOQGLV-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCCCCCO 861 0.903 892 957 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 7.45
3-[(3E,7E)-4,8-DIMETHYL-10-(2,6,6-TRIMETHYLCYCLOHEXEN-1-YL)DECA-3,7-DIENYL]-2-HYDROXY-2H-FURAN-5-ONE MSI2B Regular 7.929 369.279 [M+H-H2O]+ 40 3.465 222714 0.671 Luffariellolide 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one 5387248 PubChem C25H38O3 JPWPYTMXSXYUPG-QZPYEDBESA-N CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CCC2=CC(=O)OC2O)/C)/C 564 0.699 739 826 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 10.67
[3-HYDROXY-2-[(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOYL]OXYPROPYL] (6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOATE MSI2B Regular 14.011 613.4824 [M+H]+ 40 3.083 984754 0.72 DIGAMMA LINOLENIN (6c,9c,12c) [3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 14275412 PubChem C39H64O5 JVRVKOOOXHGJKI-HUYIQXHZSA-N CCCCC/C=CC/C=CC/C=CCCCCC(=O)OCC(CO)OC(=O)CCCC/C=CC/C=CC/C=CCCCCC 643 0.74 841 889 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.94
BUTYRIC ACID (1-METHYLINDOL-3-YL) ESTER MSI2B Regular 2.108 148.0756 [M+H-C4H6O]+ 40 2.067 2195111 0.98 1-Methyl-1H-indol-3-yl butyrate butyric acid (1-methylindol-3-yl) ester 88557 PubChem C13H15NO2 JVYIBVQFERSMOP-UHFFFAOYSA-N CCCC(=O)OC1=CN(C2=CC=CC=C21)C 796 0.802 880 891 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives N-alkylindoles N-alkylindoles 5.98
(6E,8E)-3-HYDROXY-10-KETO-4,9-DIMETHYL-10-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-DECA-6,8-DIENOIC ACID MSI2B Regular 1.219 207.1012 [M+H-C6H14O7]+ 20 2.904 847162 0.935 (6E,8E)-3-Hydroxy-4,9-dimethyl-10-oxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydeca-6,8-dienoic acid (6E,8E)-3-hydroxy-10-keto-4,9-dimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-deca-6,8-dienoic acid 16095194 PubChem C18H28O10 JWAGJGCOOSEMAU-CGSVZCSKSA-N CC(C/C=C/C=C(C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(CC(=O)O)O 885 0.856 916 938 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Saccharolipids Saccharolipids 2.82
4-[1-HYDROXY-2-(METHYLAMINO)ETHYL]-2-METHOXYPHENOL MSI2B Regular 1.675 180.1018 [M+H-H2O]+ 40 3.254 6936542 0.939 Metanephrine 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxyphenol HMDB0004063 HMDB C10H15NO3 JWJCTZKFYGDABJ-UHFFFAOYSA-N CNCC(O)C1=CC(OC)=C(O)C=C1 478 0.69 596 682 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 3.13
ACETYL-N-FORMYL-5-METHOXYKYNURENAMINE MSI2B Regular 1.66 265.1183 [M+H]+ 40 3.172 2869916 0.939 Acetyl-N-formyl-5-methoxykynurenamine N-[3-(2-formamido-5-methoxyphenyl)-3-oxopropyl]acetamide Acetyl-N-formyl-5-methoxykynurenamine HMDB0004259 HMDB C13H16N2O4 JYWNYMJKURVPFH-UHFFFAOYSA-N COC1=CC(C(=O)CCNC(C)=O)=C(NC=O)C=C1 420 0.668 581 768 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 3.7
3-CARBOMETHOXYBICYCLO[2.2.1]HEPT-5-ENE-2-CARBOXYLIC ACID MSI2B Regular 11.89 137.0595 [M+H-C2H4O2]+ 40 2.809 137308 0.459 3-(Methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid 3-carbomethoxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid 98465 PubChem C10H12O4 JYZKYCYHXBQTCY-UHFFFAOYSA-N COC(=O)C1C2CC(C1C(=O)O)C=C2 767 0.687 798 891 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 2.34
(Z)-N-ETHYLOCTADEC-9-ENAMIDE MSI2B Regular 16.202 310.3097 [M+H]+ 20 3.647 621709 0.965 N-ETHYL-9Z-OCTADECENAMIDE (Z)-N-ethyloctadec-9-enamide 44270319 PubChem C20H39NO JZJYYCFYGXPUMF-QXMHVHEDSA-N CCCCCCCC/C=CCCCCCCCC(=O)NCC 636 0.651 682 827 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 11.73
PC O-38:4 MSI2B Regular 14.586 796.6245 [M+H]+ 20 0.818 636956 1 PC O-38:4 MDLB:0378945 MS-DIAL LipidBlast C46H86NO7P JZNRQLVUHAJDFY-DNAJUZPHNA-N CCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC=C/CC=C/CC=C/CC=C/CC 555 0.828 953 990 LipidBlast-Pos 12.3
THIAMINE MSI2B Regular 1.957 265.1115 [Cat]+ 20 0.674 860805241 0.971 Thiamine 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium Thiamine HMDB0000235 HMDB C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N 775 0.874 986 996 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Thiamines 3.42
3-(5-HYDROXY-6-KETO-2,2,7,8-TETRAMETHYL-7,8-DIHYDROPYRANO[3,2-G]CHROMEN-10-YL)HEXANOIC ACID MSI2B Regular 5.765 329.1748 [M+H-C2H4O2]+ 40 3.22 202682 0.749 Apetalic acid 3-(5-hydroxy-6-keto-2,2,7,8-tetramethyl-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid 341189 PubChem C22H28O6 JZWLSXINEVHWEP-UHFFFAOYSA-N CCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C(C3=O)C)C)O)C=CC(O2)(C)C 444 0.679 711 792 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Pyranochromenes 7.1
1-(5,8-DIMETHOXY-2,2-DIMETHYL-CHROMEN-6-YL)ETHANONE MSI2B Regular 3.774 221.1171 [M+H-C2H2O]+ 40 3.026 552750 0.784 1-(5,8-Dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethan-1-one 1-(5,8-dimethoxy-2,2-dimethyl-chromen-6-yl)ethanone 24148537 PubChem C15H18O4 KDHNUTVJWLXEHG-UHFFFAOYSA-N CC(=O)C1=CC(=C2C(=C1OC)C=CC(O2)(C)C)OC 558 0.745 778 811 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 2,2-dimethyl-1-benzopyrans 6.32
PC 8:0_28:3 MSI2B Regular 14.192 784.5834 [M+H]+ 20 0.457 16331035 0.988 PC 8:0_28:3 MDLB:0373240 MS-DIAL LipidBlast C44H82NO8P KFEJJJVOBLNOCQ-WZUSAPNINA-N CCCCCCCC=C/CC=C/CC=C/CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 414 0.792 912 913 LipidBlast-Pos 12.29
4-HYDROXY-2-METHOXY-6-METHYL-BENZOIC ACID [6-HYDROXY-8-KETO-7-METHYL-3-[(E)-PROP-1-ENYL]-5,6-DIHYDRO-1H-ISOCHROMEN-7-YL] ESTER MSI2B Regular 3.513 219.1015 [M+H-C9H10O4]+ 20 3.375 932217 0.467 [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate 4-hydroxy-2-methoxy-6-methyl-benzoic acid [6-hydroxy-8-keto-7-methyl-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] ester 75411961 PubChem C22H24O7 KFFKMHLZUAKCOH-AATRIKPKSA-N C/C=C/C1=CC2=C(CO1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)OC 369 0.678 538 682 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azaphilones Azaphilones 6.09
(4R)-4-[(E)-4-(5-KETO-4-METHYL-TETRAHYDROFURAN-2-YL)-3-METHYL-BUT-2-ENYL]-3-METHYLENE-TETRAHYDROFURAN-2-ONE MSI2B Regular 1.788 282.17 [M+NH4]+ 20 3.466 2393311 1 (4R)-3-Methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one (4R)-4-[(E)-4-(5-keto-4-methyl-tetrahydrofuran-2-yl)-3-methyl-but-2-enyl]-3-methylene-tetrahydrofuran-2-one 14733728 PubChem C15H20O4 KFKSQOIZZRZEFC-BZFAMWISSA-N CC1CC(OC1=O)C/C(=C/C[C@H]2COC(=O)C2=C)/C 482 0.665 662 697 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpene lactones 6
C17 SPHINGANINE MSI2B Regular 10.81 288.2893 [M+H]+ 20 1.877 2488859 0.992 C17 Sphinganine heptadecasphinganine C17 Sphinganine LMSP01040003 LipidMaps C17H37NO2 KFQUQCFJDMSIJF-DLBZAZTESA-N OC[C@@]([C@@](CCCCCCCCCCCCCC)(O)[H])(N)[H] 937 0.937 969 973 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines 1,2-aminoalcohols 9.48
(2S,3S,4S,5R,6S)-6-[(7-CHLORO-2-KETO-1-METHYL-5-PHENYL-3H-1,4-BENZODIAZEPIN-3-YL)OXY]-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 6.2 301.0739 [M+H-C6H8O6]+ 40 3.668 30833766 0.924 Temazepam glucuronide (2S,3S,4S,5R,6S)-6-[(7-chloro-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 76973794 PubChem C22H21ClN2O8 KFYGTOURBGCWNQ-RYQNVSPKSA-N CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4 949 0.894 943 951 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 4.01
(2E,4E,6E,8E)-9-(3-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENOIC ACID MSI2B Regular 5.131 299.1998 [M+H-H2O]+ 20 3.738 7210180 0.973 4-Hydroxyretinoic acid (2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid HMDB0006254 HMDB C20H28O3 KGUMXGDKXYTTEY-FRCNGJHJSA-N CC(C=CC1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O 804 0.864 849 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Retinoids Retinoids 8.18
4-{[4-(ACETYLOXY)PHENYL](PYRIDIN-2-YL)METHYL}PHENYL ACETATE MSI2B Regular 6.521 362.1389 [M+H]+ 40 1.592 20630708 0.969 Bisacodyl 4-{[4-(acetyloxy)phenyl](pyridin-2-yl)methyl}phenyl acetate DB09020 DrugBank C22H19NO4 KHOITXIGCFIULA-UHFFFAOYSA-N CC(=O)OC1=CC=C(C=C1)C(C1=CC=C(OC(C)=O)C=C1)C1=CC=CC=N1 981 0.864 987 989 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 8.2
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2B Regular 14.007 732.5524 [M+H]+ 20 0.449 10556650 0.986 PC(18:1(9Z)/14:0) trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0008097 HMDB C40H78NO8P KIVAJCJTVPWSRJ-OQHNRNOKSA-N CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCC=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 480 0.886 957 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.38
(6AS)-1,2,11-TRIMETHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO[DE,G]QUINOLIN-10-OL MSI2B Regular 3.778 342.1701 [M+H]+ 40 3.125 10984401 0.964 (6As)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol (6aS)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol 26212851 PubChem C20H23NO4 KJAVJETZYFENNG-ZDUSSCGKSA-N CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC 635 0.65 744 769 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Aporphines Aporphines 7.27
ACETIC ACID [(2E,6Z,10Z)-7,11-BIS(ACETOXYMETHYL)-3,15-DIMETHYL-HEXADECA-2,6,10,14-TETRAENYL] ESTER MSI2B Regular 5.977 466.3169 [M+NH4]+ 40 3.669 374802 0.756 [(2E,6Z,10Z)-7,11-bis(acetyloxymethyl)-3,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate acetic acid [(2E,6Z,10Z)-7,11-bis(acetoxymethyl)-3,15-dimethyl-hexadeca-2,6,10,14-tetraenyl] ester 56776406 PubChem C26H40O6 KJBDTBUYUDRWMT-VDUSSSJLSA-N CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC(=O)C)/C)/COC(=O)C)/COC(=O)C)C 539 0.685 727 876 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 11.59
CINNAMALDEHYDE MSI2B Regular 2.659 133.0642 [M+H]+ 20 2.011 158162 0.496 Cinnamaldehyde (2E)-3-phenylprop-2-enal Cinnamaldehyde HMDB0003441 HMDB C9H8O KJPRLNWUNMBNBZ-QPJJXVBHSA-N [H]C(=O)C=CC1=CC=CC=C1 765 0.759 823 932 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamaldehydes NA Cinnamaldehydes 4.55
(2S)-2-AMINO-4-(BUTYLSULFONIMIDOYL)BUTANOIC ACID MSI2B Regular 0.845 102.0549 [M+H-C4H11NOS]+ 20 2.052 803115 0.791 (2S)-2-amino-4-(butylsulfonimidoyl)butanoic acid CHEBI:94288 ChEBI C8H18N2O3S KJQFBVYMGADDTQ-CVSPRKDYSA-N CCCCS(=N)(=O)CC[C@@H](C(=O)O)N 716 0.746 811 963 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 2.11
M-COUMARIC ACID MSI2B Regular 0.891 147.0436 [M+H-H2O]+ 20 0.998 15136432 0.967 m-Coumaric acid (2E)-3-(3-hydroxyphenyl)prop-2-enoic acid m-Coumaric acid HMDB0001713 HMDB C9H8O3 KKSDGJDHHZEWEP-SNAWJCMRSA-N OC(=O)C=CC1=CC=CC(O)=C1 718 0.845 967 980 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 2
(4AS,6AS,6BR,8R,10S,12AR)-8,10-DIHYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2B Regular 7.105 473.3609 [M+H]+ 40 3.361 243016 0.651 Sumaresinolic acid (4aS,6aS,6bR,8R,10S,12aR)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 9982268 PubChem C30H48O4 KLHSKTMVSOWVLD-PCPVNUTRSA-N C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O 577 0.684 717 909 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 9.83
ACETIC ACID (2,4-DIMETHYLCYCLOHEXYL)METHYL ESTER MSI2B Regular 8.009 125.1325 [M+H-C2H4O2]+ 20 1.607 826795 0.65 2,4-Dimethylcyclohexylmethyl acetate acetic acid (2,4-dimethylcyclohexyl)methyl ester 106746 PubChem C11H20O2 KLSKYUJILONZTN-UHFFFAOYSA-N CC1CCC(C(C1)C)COC(=O)C 586 0.779 846 883 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid esters 5.99
(3AS,7AR)-3A,4,7,7A-TETRAHYDROISOBENZOFURAN-1,3-QUINONE MSI2B Regular 0.486 153.0544 [M+H]+ 20 1.849 4109627 0.814 cis-1,2,3,6-Tetrahydrophthalic anhydride (3aS,7aR)-3a,4,7,7a-tetrahydroisobenzofuran-1,3-quinone 98495 PubChem C8H8O3 KMOUUZVZFBCRAM-OLQVQODUSA-N C1C=CC[C@H]2[C@@H]1C(=O)OC2=O 671 0.681 736 842 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isobenzofurans Isobenzofurans 2.1
11-HYDROXY-UNDECANOIC ACID MSI2B Regular 2.708 185.1536 [M+H-H2O]+ 20 2.902 24127839 0.961 omega-hydroxy hendecanoic acid 11-hydroxy-undecanoic acid LMFA01050035 LipidMaps C11H22O3 KNRCBASNXNXUQQ-UHFFFAOYSA-N C(CC(O)=O)CCCCCCCCO 934 0.852 935 970 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 4.3
CURAN MSI2B Regular 2.573 144.0807 [M+H-C9H17N]+ 80 2.857 2136983 0.952 curan curan CHEBI:35948 ChEBI C19H26N2 KNZUAMRYQXIWSR-RUAUHYFQSA-N [H][C@@]12C[C@@H]3N(CC[C@]33[C@@H](Nc4ccccc34)[C@@H]1C)C[C@H]2CC 879 0.872 924 932 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Strychnos alkaloids NA Strychnos alkaloids 7.57
(2R)-N-METHANESULFONYL-2-[4-(2-METHYLPROPYL)PHENYL]PROPANIMIDIC ACID MSI2B Regular 11.494 161.1324 [M+H-C2H5NO3S]+ 40 2.581 213206 0.995 Reparixin (2R)-N-methanesulfonyl-2-[4-(2-methylpropyl)phenyl]propanimidic acid DB12614 DrugBank C14H21NO3S KQDRVXQXKZXMHP-LLVKDONJSA-N [H][C@](C)(C(O)=NS(C)(=O)=O)C1=CC=C(CC(C)C)C=C1 723 0.696 834 887 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aromatic monoterpenoids 6.34
(1R,2R,4AR,8AR)-1-[2-(3-FURYL)ETHYL]-1,4A,5-TRIMETHYL-2,3,4,7,8,8A-HEXAHYDRONAPHTHALENE-2-CARBOXYLIC ACID MSI2B Regular 4.604 317.2113 [M+H]+ 40 3.614 322916 0.648 (1R,2R,4Ar,8aR)-1-[2-(furan-3-yl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid (1R,2R,4aR,8aR)-1-[2-(3-furyl)ethyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid 14262571 PubChem C20H28O3 KQFDQVMJLKUUDA-ZULIPRJHSA-N CC1=CCC[C@H]2[C@]1(CC[C@H]([C@]2(C)CCC3=COC=C3)C(=O)O)C 687 0.766 794 918 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 7.54
TRANS-FERULIC ACID MSI2B Regular 4.4 177.054 [M+H-H2O]+ 20 2.025 789243 0.817 trans-Ferulic acid (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid Trans-Ferulic acid HMDB0000954 HMDB C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N COC1=C(O)C=CC(C=CC(O)=O)=C1 846 0.741 915 986 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 2.7
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL MSI2B Regular 7.123 219.1743 [M+H-C4H9NO]+ 40 3.318 1366115 0.964 2,6-Bis(tert-butyl)-4-(4-morpholinylmethyl)phenol 2,6-ditert-butyl-4-(morpholinomethyl)phenol 76014 PubChem C19H31NO2 KWGUJRCPGGSTKB-UHFFFAOYSA-N CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2CCOCC2 948 0.867 957 985 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 8.7
ACETOPHENONE MSI2B Regular 6.078 121.0649 [M+H]+ 40 2.054 229495 0.888 Acetophenone 1-phenylethan-1-one Acetophenone HMDB0033910 HMDB C8H8O KWOLFJPFCHCOCG-UHFFFAOYSA-N CC(=O)C1=CC=CC=C1 888 0.749 911 939 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 4.55
SOLASODINE MSI2B Regular 7.043 396.3253 [M+H-H2O]+ 80 4.008 2475401 0.992 Solasodine CHEBI:9190 ChEBI C27H43NO2 KWVISVAMQJWJSZ-VKROHFNGSA-N C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CN1 787 0.847 865 878 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Spirosolanes and derivatives 10.3
CER 17:1;2O/16:0 MSI2B Regular 13.863 524.5038 [M+H]+ 20 2.049 2678495 0.807 Cer 17:1;2O/16:0 MDLB:0073045 MS-DIAL LipidBlast C33H65NO3 KXVLPPCAUYSNGY-BYCLXTJYNA-N CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC 644 0.722 769 922 LipidBlast-Pos 12.39
(1S,5S)-6,8,9-TRIMETHYL-4-[(E)-PROP-1-ENYL]-3-OXABICYCLO[3.3.1]NON-6-ENE MSI2B Regular 9.667 189.1639 [M+H-H2O]+ 40 3.164 623425 0.602 (1S,5S)-6,8,9-Trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene (1S,5S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-ene 16395092 PubChem C14H22O KZCLQQNWIIUXOP-NIYPBIPJSA-N C/C=C/C1[C@H]2C([C@@H](CO1)C(C=C2C)C)C 754 0.754 825 931 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 7.51
SITOSTEROL MSI2B Regular 13.506 397.3823 [M+H-H2O]+ 20 3.348 20781303 0.935 beta-Sitosterol (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol Sitosterol HMDB0000852 HMDB C29H50O KZJWDPNRJALLNS-VJSFXXLFSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C 968 0.945 972 978 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Stigmastanes and derivatives 11.45
CER 18:1;3O/16:0;(2OH) MSI2B Regular 13.53 570.5072 [M+H]+ 20 2.067 1265798 0.491 Cer 18:1;3O/16:0;(2OH) MDLB:0082756 MS-DIAL LipidBlast C34H67NO5 LASIERQJQDQHBD-XUTLUUPINA-N CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCC=CCCCCCCCCC 839 0.805 869 939 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Phytoceramides 10.99
(9Z,12Z)-OCTADECA-9,12-DIENOIC ACID [2-HYDROXY-3-[(2R,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PROPYL] ESTER MSI2B Regular 11.056 337.2731 [M+H-C6H12O6]+ 20 2.821 9884922 0.97 [2-Hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (9Z,12Z)-octadeca-9,12-dienoic acid [2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-propyl] ester 5320254 PubChem C27H48O9 LBHUIJRTHBBWHP-HJFVYBCQSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O 920 0.961 939 958 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Glycosylglycerols Glycosylmonoradylglycerols 7.9
[(1S,2S,5S)-6,6-DIMETHYLNORPINAN-2-YL]METHANOL MSI2B Regular 11.572 137.1324 [M+H-H2O]+ 40 2.866 118045 0.528 (-)-trans-Myrtanol [(1S,2S,5S)-6,6-dimethylnorpinan-2-yl]methanol 104476 PubChem C10H18O LDWAIHWGMRVEFR-VGMNWLOBSA-N CC1([C@H]2CC[C@@H]([C@@H]1C2)CO)C 462 0.723 692 836 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 5.75
7ALPHA,24S-DIHYDROXY-4-CHOLESTEN-3-ONE MSI2B Regular 9.077 417.3351 [M+H]+ 20 3.194 5408408 0.943 7alpha,24S-dihydroxycholest-4-en-3-one 7alpha,24S-dihydroxy-4-cholesten-3-one LMST04030216 LipidMaps C27H44O3 LFFHZNXDGBQZCO-GXKBHXPCSA-N [C@]12([C@]([C@]3([C@](CC1)([C@@]4(C(=CC(CC4)=O)C[C@H]3O)C)[H])[H])(CC[C@@]2([C@@H](CC[C@@H](C(C)C)O)C)[H])[H])C 542 0.742 767 811 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 10.15
N-[1-(6-KETO-4-METHOXY-PYRAN-2-YL)-2-METHYL-BUTYL]ACETAMIDE MSI2B Regular 1.865 212.1282 [M+H-C2H2O]+ 40 3.352 633778 0.344 N-[1-(4-Methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide N-[1-(6-keto-4-methoxy-pyran-2-yl)-2-methyl-butyl]acetamide 51136331 PubChem C13H19NO4 LFXMHSJWYXKODM-UHFFFAOYSA-N CCC(C)C(C1=CC(=CC(=O)O1)OC)NC(=O)C 359 0.676 560 640 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Pyranones and derivatives 5.16
2-BENZOFURAN-1,3-DIONE MSI2B Regular 8.806 149.0227 [M+H]+ 20 1.143 954495 0.783 phthalic anhydride 2-benzofuran-1,3-dione CHEBI:36605 ChEBI C8H4O3 LGRFSURHDFAFJT-UHFFFAOYSA-N O=C1OC(=O)c2ccccc12 703 0.847 877 986 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzofurans Benzofuranones Phthalic anhydrides 2.45
(2S)-3-HYDROXY-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL DOCOSANOATE MSI2B Regular 17.379 696.6496 [M+NH4]+ 20 2.037 348419 0.963 DG(22:0/18:1(9Z)/0:0) (2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl docosanoate HMDB0007595 HMDB C43H82O5 LHGMPHPBDXDKNZ-ZKLBNZMTSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CCCCCCCC 659 0.737 847 958 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.9
1-[(3R,5S,8R,9S,10S,13S,14S,17R)-3,17-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]ETHANONE MSI2B Regular 10.688 299.2363 [M+H-2H2O]+ 20 3.353 2494332 0.899 3alpha,17-Dihydroxy-5alpha-pregnan-20-one 1-[(3R,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone 111243 PubChem C21H34O3 LKQDFQLSEHWIRK-JRRMKBMNSA-N CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O 767 0.862 798 882 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.36
(1-CARBOXY-2-HYDROXY-ETHYL)-[1-HYDROXY-4-(3,7,12-TRIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PENTYLIDENE]AMMONIUM MSI2B Regular 6.582 496.3272 [M+H]+ 20 1.668 2289143 0.954 (1-Carboxy-2-hydroxyethyl)-[1-hydroxy-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentylidene]azanium (1-carboxy-2-hydroxy-ethyl)-[1-hydroxy-4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentylidene]ammonium 137628442 PubChem C27H46NO7 LLEBFOGPKXFKIL-UHFFFAOYSA-O CC(CCC(=[NH+]C(CO)C(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C 570 0.673 772 802 MONA Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 5.05
2-(2-ETHYLPHENYL)ACETONITRILE MSI2B Regular 7.32 119.0854 [M+H-HCN]+ 40 2.415 1734680 0.988 2-(2-Ethylphenyl)acetonitrile 2-(2-ethylphenyl)acetonitrile 15112857 PubChem C10H11N LLLAUEJCYCBLPM-UHFFFAOYSA-N CCC1=CC=CC=C1CC#N 984 0.873 970 973 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzyl cyanides Benzyl cyanides 5.78
HELIOTRINE MSI2B Regular 1.92 138.0912 [M+H-C8H16O4]+ 40 2.736 1341358 0.95 Heliotrine Heliotrine CHEBI:5643 ChEBI C16H27NO5 LMFKRLGHEKVMNT-UJDVCPFMSA-N CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12 494 0.758 718 824 NIST17 MSMS Organic compounds Alkaloids and derivatives NA NA Alkaloids and derivatives 4.93
1-(9Z-HEPTADECENOYL)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2B Regular 10.683 466.2934 [M+H]+ 20 1.062 4036186 0.922 PE(17:1(9Z)/0:0) 1-(9Z-heptadecenoyl)-sn-glycero-3-phosphoethanolamine LMGP02050008 LipidMaps C22H44NO7P LNJNONCNASQZOB-HEDKFQSOSA-N [C@](COC(=O)CCCCCCC/C=CCCCCCCC)(O)([H])COP(OCCN)(O)=O 519 0.654 889 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 7.95
(E)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPTAN-5-YL]HEPT-5-ENOIC ACID MSI2B Regular 11.838 315.231 [M+H-2H2O]+ 20 3.982 1613609 0.956 9,11-Dideoxy-9alpha,11alpha-methanoepoxy-prosta-5E,13E-dien-1-oic acid (E)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid 51522924 PubChem C21H34O4 LQANGKSBLPMBTJ-JVCJGEKZSA-N CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)CO2)O 744 0.725 807 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 7.85
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 1.777 232.1539 [M+H]+ 20 1.755 5412025 0.879 Isobutyryl-L-carnitine (3R)-3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0000736 HMDB C11H21NO4 LRCNOZRCYBNMEP-SECBINFHSA-N CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 670 0.707 868 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.96
9-OXOODE MSI2B Regular 6.248 295.226 [M+H]+ 20 3.148 3253405 0.979 9-OxoODE (10E,12Z)-9-oxooctadeca-10,12-dienoic acid 9-OxoODE HMDB0004669 HMDB C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N CCCCCC=C/C=C/C(=O)CCCCCCCC(O)=O 832 0.91 876 918 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 9.16
UNDECANEDIOIC ACID MSI2B Regular 11.542 181.1221 [M+H-2H2O]+ 20 1.656 3333005 0.891 Undecanedioic acid undecanedioic acid Undecanedioic acid HMDB0000888 HMDB C11H20O4 LWBHHRRTOZQPDM-UHFFFAOYSA-N OC(=O)CCCCCCCCCC(O)=O 342 0.74 677 693 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.38
2,2-DICYCLOHEXYL-2-HYDROXY-ACETIC ACID MSI2B Regular 8.769 177.1632 [M+H-CH4O3]+ 20 2.979 317957 0.626 Glycolic acid, dicyclohexyl- 2,2-dicyclohexyl-2-hydroxy-acetic acid 95863 PubChem C14H24O3 LZEAYFSRBRGLSF-UHFFFAOYSA-N C1CCC(CC1)C(C2CCCCC2)(C(=O)O)O 677 0.765 752 969 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Alpha hydroxy acids and derivatives Alpha hydroxy acids and derivatives 5.72
4-AMINOBUTYRIC ACID ETHYL ESTER MSI2B Regular 3.462 132.1015 [M+H]+ 20 1.79 5765942 0.887 Ethyl 4-aminobutanoate 4-aminobutyric acid ethyl ester 23365 PubChem C6H13NO2 MAFQLJCYFMKEJJ-UHFFFAOYSA-N CCOC(=O)CCCN 224 0.705 411 596 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.18
LEU VAL MSI2B Regular 3.606 461.3336 [2M+H]+ 20 1.065 2635380 0.967 Leu Val METLIN:23890 METLIN C11H22N2O3 MDSUKZSLOATHMH-UHFFFAOYSA-N C(N)(C(=O)NC(C(=O)O)C(C)C)CC(C)C 717 0.656 845 894 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 2.44
5-OXO-ETE MSI2B Regular 11.554 205.1945 [M+H-C5H6O3]+ 20 3.252 964899 0.647 5-KETE (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid 5-Oxo-ETE HMDB0010217 HMDB C20H30O3 MEASLHGILYBXFO-XTDASVJISA-N CCCCCC=C/CC=C/CC=C/C=C/C(=O)CCCC(O)=O 756 0.865 838 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.03
PC O-36:2 MSI2B Regular 14.692 772.6187 [M+H]+ 20 0.952 1569305 0.707 PC O-36:2 MDLB:0378924 MS-DIAL LipidBlast C44H86NO7P MFLNWJCWDLDCLH-LTXDKZCQNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC=C/CC=C/CCCCCCC 503 0.725 918 990 LipidBlast-Pos 12.37
3-METHYL-7-PROPYL-XANTHINE MSI2B Regular 0.73 167.0561 [M+H-C3H6]+ 80 1.644 1772919 0.969 3-Methyl-7-propylxanthine 3-methyl-7-propyl-xanthine 3314397 PubChem C9H12N4O2 MHNVSFOURBQRPK-UHFFFAOYSA-N CCCN1C=NC2=C1C(=O)NC(=O)N2C 441 0.675 640 765 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 2.75
4,8-DIHYDROXY-6-METHOXY-3-METHYL-ISOCHROMAN-1-ONE MSI2B Regular 1.33 207.0647 [M+H-H2O]+ 20 2.12 14028671 0.907 4,8-Dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one 4,8-dihydroxy-6-methoxy-3-methyl-isochroman-1-one 45359158 PubChem C11H12O5 MJPSOCVCUXUXLP-UHFFFAOYSA-N CC1C(C2=C(C(=CC(=C2)OC)O)C(=O)O1)O 487 0.654 682 739 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 2-benzopyrans 2-benzopyrans 2.88
CER(D18:0/18:1) MSI2B Regular 14.261 566.549 [M+H]+ 20 1.183 11531038 0.973 Cer(d18:0/18:1(9Z)) (9Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadec-9-enamide Cer(d18:0/18:1) HMDB0011763 HMDB C36H71NO3 MJQIARGPQMNBGT-WWUCIAQXSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCC=C/CCCCCCCC 945 0.901 968 969 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.44
(8S,10R,13R,17R)-17-[(E,1R)-4-ETHYL-1,5-DIMETHYL-HEX-2-ENYL]-10,13-DIMETHYL-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE MSI2B Regular 13.971 411.3622 [M+H]+ 40 2.702 7139831 0.969 (8S,10R,13R,17R)-17-[(E,2R)-5-Ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (8S,10R,13R,17R)-17-[(E,1R)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 75536003 PubChem C29H46O MKGZDUKUQPPHFM-DPZQRLQDSA-N CCC(/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CCC3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C 919 0.809 942 953 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Stigmastanes and derivatives 10.89
(10E,15Z)-9,12,13-TRIHYDROXYOCTADECA-10,15-DIENOIC ACID MSI2B Regular 6.967 293.2099 [M+H-2H2O]+ 20 3.822 1836222 0.971 Corchorifatty acid F (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid HMDB0035919 HMDB C18H32O5 MKYUCBXUUSZMQB-MKZMYESJSA-N CCC=C/CC(O)C(O)C=CC(O)CCCCCCCC(O)=O 812 0.844 837 873 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 5.62
1-[(1Z)-CYCLODODECEN-1-YL]ETHANONE MSI2B Regular 11.577 191.1791 [M+H-H2O]+ 20 2.875 3408154 0.605 1-[(1Z)-Cyclododecen-1-yl]ethanone 1-[(1Z)-cyclododecen-1-yl]ethanone 6365623 PubChem C14H24O MLCBOXBUBJRZHC-KAMYIIQDSA-N CC(=O)/C/1=CCCCCCCCCCC1 761 0.801 805 983 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 8.93
(4AR,5R,6R)-6-HYDROXY-3-ISOPROPENYL-4A,5-DIMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-ONE MSI2B Regular 3.182 233.1529 [M+H]+ 20 3.596 911836 0.841 2(4Ah)-Naphthalenone, 5,6,7,8-tetrahydro-6-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (4aR,5R,6R)- (4aR,5R,6R)-6-hydroxy-3-isopropenyl-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one 5275908 PubChem C15H20O2 MMDLQPKGJNEWIM-PSOPSSQASA-N C[C@H]1[C@@H](CCC2=CC(=O)C(=C[C@]12C)C(=C)C)O 615 0.721 714 826 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids 7.08
GLYCYRRHETINIC ACID MSI2B Regular 8.944 471.3475 [M+H]+ 40 3.49 651301 0.977 Enoxolone (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid Glycyrrhetinic acid DB13089 DrugBank C30H46O4 MPDGHEJMBKOTSU-YKLVYJNSSA-N [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O 850 0.876 905 938 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.12
2-AMINO-5-PROPYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 7.488 200.0731 [M+H]+ 20 0.748 2651653 0.98 Methyl 2-amino-5-propylthiophene-3-carboxylate 2-amino-5-propyl-thiophene-3-carboxylic acid methyl ester 2756545 PubChem C9H13NO2S MPMLOEOVNAKTOS-UHFFFAOYSA-N CCCC1=CC(=C(S1)N)C(=O)OC 246 0.755 436 968 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Thiophenes Thiophene carboxylic acids and derivatives Thiophene carboxylic acids and derivatives 4.41
(2R,3R)-5-[(1E,3E)-HEPTA-1,3-DIENYL]-2,3-DIHYDROXY-6-METHYLOL-CYCLOHEXANONE MSI2B Regular 2.31 237.1478 [M+H-H2O]+ 20 3.663 796812 0.802 Palitantin (2R,3R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-methylol-cyclohexanone 6426939 PubChem C14H22O4 MPOXQBRZHHNMER-LYVKIYPKSA-N CCC/C=C/C=C/C1C[C@H]([C@H](C(=O)C1CO)O)O 643 0.815 746 838 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Cyclic alcohols and derivatives 4.43
8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-ENE-2-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 1.635 164.1069 [M+H-H2O]+ 40 2.691 17029865 0.972 CHEMBL412663 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester 592280 PubChem C10H15NO2 MPSNEAHFGOEKBI-UHFFFAOYSA-N CN1C2CCC1C(=CC2)C(=O)OC 734 0.721 776 797 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines N-alkylpyrrolidines 4.33
(5Z,8Z,11Z)-13-(3-AMYLOXIRAN-2-YL)TRIDECA-5,8,11-TRIENOIC ACID METHYL ESTER MSI2B Regular 6.661 335.257 [M+H]+ 20 4.188 1591969 0.837 (+/-)14(15)-Epetre methyl ester (5Z,8Z,11Z)-13-(3-amyloxiran-2-yl)trideca-5,8,11-trienoic acid methyl ester 11002157 PubChem C21H34O3 MQCWCUDQEBWUAM-PHTXUDHCSA-N CCCCCC1C(O1)C/C=CC/C=CC/C=CCCCC(=O)OC 659 0.718 737 831 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 11.57
(4R,6S)-4,6-DIHYDROXY-3-[(E)-3-HYDROXY-3-METHYL-BUT-1-ENYL]-6-METHYL-CYCLOHEX-2-EN-1-ONE MSI2B Regular 2.109 209.1167 [M+H-H2O]+ 20 2.977 554129 0.84 (4R,6S)-4,6-Dihydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6-methylcyclohex-2-en-1-one (4R,6S)-4,6-dihydroxy-3-[(E)-3-hydroxy-3-methyl-but-1-enyl]-6-methyl-cyclohex-2-en-1-one 25750965 PubChem C12H18O4 MQTHRHQDRZPYGH-DMKSKQPMSA-N C[C@@]1(C[C@H](C(=CC1=O)/C=C/C(C)(C)O)O)O 737 0.747 826 872 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 3.43
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE MSI2B Regular 7.548 317.2468 [M+H-H2SO4]+ 20 4.019 1628489 0.931 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate NIST:1284628 NIST MS C21H34O6S MSAPJYZRJQHMSM-JRRMKBMNSA-N CC([C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](OS(=O)(O)=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O 686 0.822 751 850 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Sulfated steroids 6.33
ALLOXYDIM MSI2B Regular 2.587 266.1383 [M+H-C3H6O]+ 40 3.691 615513 0.359 Alloxydim CHEBI:81949 ChEBI C17H25NO5 MSNWHIVXIUIVPC-WOJGMQOQSA-N CCCC(C1C(=O)CC(C)(C)C(C(=O)OC)C1=O)=N/OCC=C 503 0.66 653 789 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Beta-diketones 6.49
CHROMAN-4-ONE MSI2B Regular 1.819 149.0593 [M+H]+ 20 1.449 25386050 0.975 4-Chromanone chroman-4-one 68110 PubChem C9H8O2 MSTDXOZUKAQDRL-UHFFFAOYSA-N C1COC2=CC=CC=C2C1=O 716 0.791 798 812 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Chromones 3.82
(3AS,7AS)-3A,4,5,6,7,7A-HEXAHYDROISOBENZOFURAN-1,3-QUINONE MSI2B Regular 0.758 127.0752 [M+H-CO]+ 40 2.394 1085252 0.571 (-)-trans-1,2-Cyclohexanedicarboxylic Anhydride (3aS,7aS)-3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-quinone 12261141 PubChem C8H10O3 MUTGBJKUEZFXGO-WDSKDSINSA-N C1CC[C@H]2[C@H](C1)C(=O)OC2=O 924 0.757 939 958 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isobenzofurans Isobenzofurans 2.52
PYRIDINE-2,4-DICARBOXYLIC ACID DIETHYL ESTER MSI2B Regular 0.843 196.06 [M+H-C2H4]+ 20 1.297 131901064 0.927 Diethyl pyridine-2,4-dicarboxylate pyridine-2,4-dicarboxylic acid diethyl ester 170509 PubChem C11H13NO4 MUUDQLHCIAOWPR-UHFFFAOYSA-N CCOC(=O)C1=CC(=NC=C1)C(=O)OCC 206 0.838 712 745 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Pyridinecarboxylic acids 4.06
4-(2-KETO-2-PHENYL-ACETYL)BENZOIC ACID MSI2B Regular 8.708 149.0234 [M+H-C7H6O]+ 40 0.992 705217 0.885 4-(2-Oxo-2-phenylacetyl)benzoic acid 4-(2-keto-2-phenyl-acetyl)benzoic acid 2385968 PubChem C15H10O4 MWJHDSAAGSURCA-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)C(=O)C2=CC=C(C=C2)C(=O)O 387 0.654 638 825 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbenes 3.83
N-6-TRIMETHYLLYSINE MSI2B Regular 0.618 189.1595 [M+H]+ 20 1.34 39022171 0.872 N6,N6,N6-Trimethyl-L-lysine (2S)-2-amino-6-(trimethylazaniumyl)hexanoate N-6-trimethyllysine HMDB0001325 HMDB C9H20N2O2 MXNRLFUSFKVQSK-QMMMGPOBSA-N C[N+](C)(C)CCCC[C@H](N)C([O-])=O 602 0.914 927 956 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 2.54
2-HEXYLGLUTARIC ACID MSI2B Regular 8.727 153.1272 [M+H-CH4O3]+ 20 2.949 817591 0.965 2-Hexylglutaric acid 2-hexylglutaric acid 21863115 PubChem C11H20O4 MZSHZQAODGHFPQ-UHFFFAOYSA-N CCCCCCC(CCC(=O)O)C(=O)O 908 0.925 924 991 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.56
TRIMETHYL(2-{[(2R)-3-(OCTADECANOYLOXY)-2-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2B Regular 14.274 734.5672 [M+H]+ 20 0.456 7208550 0.979 PC(18:0/14:0) trimethyl(2-{[(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium HMDB0008031 HMDB C40H80NO8P MZWGYEJOZNRLQE-KXQOOQHDSA-N [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC 472 0.892 950 951 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.56
PHOSPHORIC ACID MSI2B Regular 6.709 98.9838 [M+H]+ 80 1.169 220057 0.703 Hydrogen phosphate phosphoric acid Phosphoric acid HMDB0000973 HMDB H3O4P NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O 289 0.659 561 999 MONA Inorganic compounds Homogeneous non-metal compounds Non-metal oxoanionic compounds Non-metal phosphates Non-metal phosphates NA
(2S)-3-HYDROXY-2-[(9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOYLOXY]PROPYL (13Z)-DOCOS-13-ENOATE MSI2B Regular 15.454 690.6026 [M+NH4]+ 20 2.131 3449322 1 DG(22:1(13Z)/18:3(9Z,12Z,15Z)/0:0) (2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (13Z)-docos-13-enoate HMDB0007627 HMDB C43H76O5 NCZZMJBUWFQPBY-OBJNFHFWSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 738 0.757 828 954 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.88
8-[(2R,3R,4R,5S,6R)-6-(HYDROXYMETHYL)-5-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,4-BIS(OXIDANYL)OXAN-2-YL]-2-(4-HYDROXYPHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE MSI2B Regular 2.508 595.1637 [M+H]+ 20 1.883 1319423 1 8-[4-O-(beta-D-Glucopyranosyl)-alpha-D-glucopyranosyl]-5,7,4'-trihydroxyflavone 8-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one 99647910 PubChem C27H30O15 NDSUKTASTPEKBX-VIYPPODNSA-N C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O 952 0.906 972 978 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 3.56
CYCLOHEXYL-(2-NITROPHENYL)AMINE MSI2B Regular 0.738 139.05 [M+H-C6H10]+ 20 0.965 292498 0.642 N-cyclohexyl-2-nitroaniline cyclohexyl-(2-nitrophenyl)amine 3101179 PubChem C12H16N2O2 NENZSHGMDIEWOH-UHFFFAOYSA-N C1CCC(CC1)NC2=CC=CC=C2[N+](=O)[O-] 453 0.67 918 991 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes 5.45
2-(2,5-DIMETHOXY-3,4-DIMETHYL-PHENYL)ETHYLAMINE MSI2B Regular 1.999 210.1491 [M+H]+ 40 1.525 812876 0.935 2C-G 2-(2,5-dimethoxy-3,4-dimethyl-phenyl)ethylamine 22238091 PubChem C12H19NO2 NFOHGLKGLZIHJQ-UHFFFAOYSA-N CC1=C(C=C(C(=C1C)OC)CCN)OC 289 0.653 694 785 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 5.24
(1R,4S,5S,6R,9R)-5,6-DIHYDROXY-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDECAN-3-ONE MSI2B Regular 3.506 253.1791 [M+H]+ 20 2.955 4875841 0.885 Walleminone (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undecan-3-one 15431312 PubChem C15H24O3 NGQXJSTYWWTPOG-VGYDOTAVSA-N C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O 608 0.694 700 756 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 6.25
ENT-KAUR-16-EN-19-OIC ACID MSI2B Regular 10.842 257.2265 [M+H-CH2O2]+ 40 2.868 902849 1 ent-kaur-16-en-19-oic acid ent-kaur-16-en-19-oic acid CHEBI:15417 ChEBI C20H30O2 NIKHGUQULKYIGE-OTCXFQBHSA-N [H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(O)=O)C(=C)C4 855 0.815 886 908 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Kaurane diterpenoids 8.36
METHYL (2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOATE MSI2B Regular 0.892 119.0491 [M+H-C2H4O2]+ 40 1.871 1706570 0.986 methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate HMDB0131168 HMDB C10H10O3 NITWSHWHQAQBAW-QPJJXVBHSA-N [H]C(=C([H])C1=CC=C(O)C=C1)C(=O)OC 732 0.773 907 935 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acid esters 3.72
2-[4-(METHYLAMINO)PHENYL]ACETIC ACID MSI2B Regular 3.928 166.0861 [M+H]+ 40 2.25 1775823 0.99 [4-(Methylamino)phenyl]acetic acid 2-[4-(methylamino)phenyl]acetic acid 290114 PubChem C9H11NO2 NJEQMJPXRHIYMD-UHFFFAOYSA-N CNC1=CC=C(C=C1)CC(=O)O 831 0.779 898 945 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 2.39
1-ETHYL-3-METHYL-1H-IMIDAZOL-3-IUM MSI2B Regular 2.651 111.0916 [Cat]+ 40 2.046 307350 0.891 1-ethyl-3-methylimidazolium 1-ethyl-3-methyl-1H-imidazol-3-ium CHEBI:61326 ChEBI C6H11N2 NJMWOUFKYKNWDW-UHFFFAOYSA-N CCn1cc[n+](C)c1 531 0.707 816 855 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles N-substituted imidazoles 3.76
20-HYDROXYECDYSONE MSI2B Regular 4.818 445.2944 [M+H-2H2O]+ 20 3.075 783517 0.993 Crustecdysone (1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one 20-hydroxyecdysone HMDB0030180 HMDB C27H44O7 NKDFYOWSKOHCCO-YPVLXUMRSA-N [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)(C)O 594 0.658 708 913 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Hydroxy bile acids, alcohols and derivatives 6.21
ACETIC ACID [(1S,3R)-1-[(2R)-3,3-DIMETHYLOXIRAN-2-YL]-3-[(5R,8S,9S,10S,11S,14R)-11-HYDROXY-3-KETO-4,4,8,10,14-PENTAMETHYL-1,2,5,6,7,9,11,12,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]BUTYL] ESTER MSI2B Regular 6.463 357.2786 [M+H-C8H14O3]+ 40 3.149 22969917 0.974 Alisol B 23-acetate acetic acid [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-3-keto-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] ester 14036811 PubChem C32H50O5 NLOAQXKIIGTTRE-JSWHPQHOSA-N C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O 955 0.909 962 977 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.66
(E)-2-[2-[(1R,2R,8AR)-1-HYDROXY-2,5,5,8A-TETRAMETHYL-DECALIN-1-YL]ETHYL]BUT-2-ENE-1,4-DIOL MSI2B Regular 9.691 271.242 [M+H-3H2O]+ 40 3.073 7647703 0.983 (E)-2-[2-[(1R,2R,8Ar)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol (E)-2-[2-[(1R,2R,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]ethyl]but-2-ene-1,4-diol 44634606 PubChem C20H36O3 NNDLUXBYTPAACV-CTODTXSZSA-N C[C@@H]1CCC2[C@]([C@]1(CC/C(=CCO)/CO)O)(CCCC2(C)C)C 970 0.896 971 978 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 7.48
(4Z)-2-METHYL-4-[(E)-2,4,8,10-TETRAMETHYL-6-METHYLOL-DODEC-2-ENYLIDENE]GLUTARIC ACID MSI2B Regular 11.207 361.2728 [M+H-2H2O]+ 20 3.738 1341424 0.973 (2Z)-2-[(E)-6-(Hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid (4Z)-2-methyl-4-[(E)-2,4,8,10-tetramethyl-6-methylol-dodec-2-enylidene]glutaric acid 45359249 PubChem C23H40O5 NNPPLRJHBQPBAQ-UKRBZAIKSA-N CCC(C)CC(C)CC(CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O)CO 531 0.695 664 807 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 8.93
(3BETA)-STIGMAST-5-EN-3-YL BETA-D-GLUCOPYRANOSIDE MSI2B Regular 13.511 594.4727 [M+NH4]+ 20 1.399 17628293 0.992 daucosterol (3beta)-stigmast-5-en-3-yl beta-D-glucopyranoside CHEBI:67554 ChEBI C35H60O6 NPJICTMALKLTFW-OFUAXYCQSA-N CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C 659 0.703 903 997 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Stigmastanes and derivatives 10.98
PHEOPHORBIDE A MSI2B Regular 10.719 593.2757 [M+H]+ 80 3.85 26455367 0.978 pheophorbide a (2(2)R,17S,18S)-7-ethyl-2(1),2(2),17,18-tetrahydro-2(2)-(methoxycarbonyl)-3,8,13,17-tetramethyl-2(1)-oxo-12-ethenylcyclopenta[at]porphyrin-18-propanoic acid Pheophorbide a CHEBI:38257 ChEBI C35H36N4O5 NSFSLUUZQIAOOX-QEWKCGBTSA-N CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C 937 0.893 947 965 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Chlorins Chlorins 7.26
(1R,4AS,5R,8AS)-5-(5-HYDROXY-3-METHYL-PENTYL)-1,4A-DIMETHYL-6-METHYLENE-DECALIN-1-CARBOXYLIC ACID MSI2B Regular 10.911 277.2521 [M+H-CH2O2]+ 20 3.222 44601038 0.951 (1R,4As,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methyl-pentyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid 23955908 PubChem C20H34O3 NSRKLZRKJJQJLD-KXBJDGJWSA-N CC(CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@]2(C)C(=O)O)C)CCO 710 0.81 750 890 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.19
CARYOPHYLLENE OXIDE MSI2B Regular 5.137 203.1789 [M+H-H2O]+ 20 2.911 1464862 0.763 caryophyllene oxide CHEBI:67818 ChEBI C15H24O NVEQFIOZRFFVFW-RGCMKSIDSA-N [H][C@@]12CCC(=C)[C@@]3([H])CC(C)(C)[C@]3([H])CC[C@@]1(C)O2 934 0.937 942 989 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.65
N-CYCLOHEXYL-4-PHENYL-BUTYRAMIDE MSI2B Regular 2.004 147.0804 [M+H-C6H13N]+ 40 2.738 123936 0.898 N-Cyclohexyl-4-phenylbutanamide N-cyclohexyl-4-phenyl-butyramide 288831 PubChem C16H23NO NWKPABISVRIQLP-UHFFFAOYSA-N C1CCC(CC1)NC(=O)CCCC2=CC=CC=C2 573 0.672 751 857 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 8.19
(4E)-11,11-DIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDEC-4-ENE-4-CARBOXYLIC ACID MSI2B Regular 7.652 235.1695 [M+H]+ 20 3.396 350505 0.487 11,11-Dimethyl-8-methylenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid (4E)-11,11-dimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene-4-carboxylic acid 6049852 PubChem C15H22O2 NXPSZVSYBXSYPZ-IZZDOVSWSA-N CC1(CC2C1CC/C(=CCCC2=C)/C(=O)O)C 601 0.727 737 826 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 6.61
ACETIC ACID [(4S,5S,5AS,9AS)-4-HYDROXY-1-KETO-6,6,9A-TRIMETHYL-4,5,5A,7,8,9-HEXAHYDRO-3H-BENZ[E]ISOBENZOFURAN-5-YL] ESTER MSI2B Regular 2.784 249.1484 [M+H-C2H4O2]+ 40 3.257 391349 0.769 Ugandensolide acetic acid [(4S,5S,5aS,9aS)-4-hydroxy-1-keto-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benz[e]isobenzofuran-5-yl] ester 12444581 PubChem C17H24O5 NYFWOFCJTJKPJY-QDEZUTFSSA-N CC(=O)O[C@@H]1[C@H](C2=C(C(=O)OC2)[C@@]3([C@@H]1C(CCC3)(C)C)C)O 699 0.683 772 955 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Naphthofurans Naphthofurans 6.57
(2S)-1-HYDROXY-3-(TETRADECANOYLOXY)PROPAN-2-YL HEXADECANOATE MSI2B Regular 14.423 558.509 [M+NH4]+ 20 1.339 789732 1 DG(14:0/16:0/0:0) (2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl hexadecanoate HMDB0007011 HMDB C33H64O5 NYNQTTOUQMCOEM-HKBQPEDESA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC 603 0.711 772 825 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 13.05
CHOLESTENONE MSI2B Regular 14.106 385.3466 [M+H]+ 40 2.799 410391 0.88 Cholestenone (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-6-en-5-one Cholestenone HMDB0000921 HMDB C27H44O NYOXRYYXRWJDKP-GYKMGIIDSA-N [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C 792 0.813 893 944 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.82
(-)-PULEGONE MSI2B Regular 4.422 153.1278 [M+H]+ 20 2.675 85229 0.462 (-)-Pulegone CHEBI:81226 ChEBI C10H16O NZGWDASTMWDZIW-QMMMGPOBSA-N C[C@H]1CCC(=C(C)C)C(=O)C1 499 0.737 643 867 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 5.91
(E)-5-(2,3-DIMETHYL-3-TRICYCLO[2.2.1.02,6]HEPTANYL)-2-METHYL-PENT-2-ENOIC ACID MSI2B Regular 8.649 189.1633 [M+H-CH2O2]+ 20 2.652 603490 0.917 (E)-5-(2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-2-enoic acid (E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-pent-2-enoic acid 14059029 PubChem C15H22O2 NZSCHTYUGUVLHG-WEVVVXLNSA-N C/C(=CCCC1(C2CC3C1(C3C2)C)C)/C(=O)O 897 0.882 917 953 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 6.24
1-(9Z-PENTADECENOYL)-2-(9Z-OCTADECENOYL)-SN-GLYCEROL MSI2B Regular 14.479 596.5254 [M+NH4]+ 20 2.193 1376880 0.871 DG(15:1(9Z)/18:1(9Z)/0:0)[iso2] 1-(9Z-pentadecenoyl)-2-(9Z-octadecenoyl)-sn-glycerol LMGL02010456 LipidMaps C36H66O5 OALWFBDEUFFROY-KBMTVBSSSA-N OC[C@@](COC(=O)CCCCCCC/C=CCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCCC)[H] 572 0.663 795 926 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.86
10-UNDECYNOIC ACID MSI2B Regular 11.136 165.1268 [M+H-H2O]+ 20 2.321 2846505 0.845 10-undecynoic acid LMFA01030618 LipidMaps C11H18O2 OAOUTNMJEFWJPO-UHFFFAOYSA-N C(O)(=O)CCCCCCCCC#C 578 0.721 626 733 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 6.81
2-[(1R,4S,5R,7R,8S,10S)-4-HYDROXY-5,10-DIMETHYL-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-7-YL]ACRYLIC ACID MSI2B Regular 2.951 231.1371 [M+H-2H2O]+ 20 3.512 530843 0.938 2-[(1R,4S,5R,7R,8S,10S)-4-Hydroxy-5,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]prop-2-enoic acid 2-[(1R,4S,5R,7R,8S,10S)-4-hydroxy-5,10-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-yl]acrylic acid 75368819 PubChem C15H22O4 OCDVJJQZCCOISH-WTBCFXLOSA-N C[C@H]1C[C@H]2[C@H](C[C@]3([C@@]1(O2)CC[C@@H]3O)C)C(=C)C(=O)O 303 0.693 551 687 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxanes Oxanes 4.79
[3-(AMINOMETHYL)-5-METHYL-CYCLOHEXYL]METHANOL MSI2B Regular 11.508 123.1167 [M+H-H5NO]+ 40 2.603 162250 0.634 (3-Aminomethyl-5-methyl-cyclohexyl)-methanol [3-(aminomethyl)-5-methyl-cyclohexyl]methanol 3107848 PubChem C9H19NO OCRWQOBBCGSFAT-UHFFFAOYSA-N CC1CC(CC(C1)CO)CN 651 0.756 821 930 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Primary alcohols 3.11
(3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-19-HYDROXY-5,7,9,11-TETRAMETHYL-13-VINYL-2-OXA-18-AZAHEXACYCLO[19.2.2.13,10.116,19.04,9.014,27]HEPTACOSA-1(24),11,21(25),22-TETRAENE-15,17-QUINONE MSI2B Regular 7.121 490.2957 [M+H]+ 40 3.227 17352745 0.987 (3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-13-Ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-dione (3S,5S,7R,9S,10R,13R,14S,16S,19S,27S)-19-hydroxy-5,7,9,11-tetramethyl-13-vinyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,21(25),22-tetraene-15,17-quinone 129008866 PubChem C31H39NO4 OCUONUXNKYDHKY-APROIJOGSA-N C[C@@H]1C[C@@H](C2[C@@H]3[C@@H]4[C@H]([C@@H](C=C([C@@H]4[C@@]2(C1)C)C)C=C)C(=O)[C@@H]5C[C@](CC6=CC=C(O3)C=C6)(NC5=O)O)C 555 0.674 717 796 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 9.33
(2E,4E,7R)-11-[(2R,3R)-3-(HYDROXYMETHYL)-4-OXOOXETAN-2-YL]-3,5,7-TRIMETHYLUNDECA-2,4-DIENOIC ACID MSI2B Regular 3.508 289.1802 [M+H-2H2O]+ 40 3.207 253865 0.641 Antibiotic 1233A (2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid 6440895 PubChem C18H28O5 ODCZJZWSXPVLAW-KXCGKLMDSA-N C[C@H](CCCC[C@@H]1[C@H](C(=O)O1)CO)C/C(=C/C(=C/C(=O)O)/C)/C 777 0.738 840 900 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 6.06
LUPEOL ACETATE MSI2B Regular 13.694 409.3819 [M+H-C2H4O2]+ 20 3.526 2466598 0.948 Lupeol acetate Lupeol acetate LMPR0106130002 LipidMaps C32H52O2 ODSSDTBFHAYYMD-YOJQYFTNSA-N [C@@]12([C@@]([C@@]3([C@@](CC[C@]3(C(C)=C)[H])(C)CC1)[H])(CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)OC(C)=O)C)[H])C)[H])[H])C 955 0.935 950 957 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 10.93
(1R,3S,5Z)-5-{2-[(1R,3AS,4E,7AR)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-OCTAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE}-4-METHYLIDENECYCLOHEXANE-1,3-DIOL MSI2B Regular 12.359 401.3418 [M+H]+ 40 3.317 321534 0.691 Alfacalcidol (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol HMDB0015504 HMDB C27H44O2 OFHCOWSQAMBJIW-AVJTYSNKSA-N CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])C(CCC[C@]12C)=CC=C1C[C@@H](O)C[C@H](O)C1=C 457 0.657 668 873 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Vitamin D and derivatives Vitamin D and derivatives 11.28
(2E,4E,6S)-8-HYDROXY-4-METHYL-6-METHYLOL-OCTA-2,4-DIENOIC ACID [(2R)-6-KETO-2-[(E,1S,3R)-1,3,5-TRIMETHYLHEPT-5-ENYL]-2,3-DIHYDROPYRAN-3-YL] ESTER MSI2B Regular 2.982 165.0904 [M+H-C15H26O4]+ 20 2.438 974769 0.804 [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate (2E,4E,6S)-8-hydroxy-4-methyl-6-methylol-octa-2,4-dienoic acid [(2R)-6-keto-2-[(E,1S,3R)-1,3,5-trimethylhept-5-enyl]-2,3-dihydropyran-3-yl] ester 45782854 PubChem C25H38O6 OHRGHFXATDKGOV-MDKHPKFKSA-N C/C=C(C)/C[C@H](C)C[C@H](C)[C@@H]1C(C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C 776 0.817 876 889 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 9.6
4-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZALDEHYDE MSI2B Regular 0.916 123.0437 [M+H-C6H10O5]+ 20 0.882 3191164 0.964 Helicid 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzaldehyde 12896796 PubChem C13H16O7 OLZAGZCCJJBKNZ-SYLRKERUSA-N C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O 756 0.949 979 999 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 2.3
3-AMINO-N-(3-AMINOPHENYL)BENZAMIDE MSI2B Regular 2.092 110.06 [M+H-C7H6N2]+ 40 2.272 232167 0.984 3,3'-Diaminobenzanilide 3-amino-N-(3-aminophenyl)benzamide 66859 PubChem C13H13N3O OMIOAPDWNQGXED-UHFFFAOYSA-N C1=CC(=CC(=C1)N)C(=O)NC2=CC=CC(=C2)N 637 0.7 843 955 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Anilides Aromatic anilides 3.89
3-(1-HYDROXY-4-METHYL-PENTYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE MSI2B Regular 1.904 163.1117 [M+H-3H2O]+ 40 2.805 739724 0.958 5-(Hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one 3-(1-hydroxy-4-methyl-pentyl)-5-methylol-tetrahydrofuran-2-one 23872094 PubChem C11H20O4 OMQVQJDDMZUVNL-UHFFFAOYSA-N CC(C)CCC(C1CC(OC1=O)CO)O 801 0.84 907 947 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 3.75
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID MSI2B Regular 0.732 118.0859 [M+H-C5H8O]+ 20 0.364 5858942 0.993 3-Methyl-2-(3-methylbutanamido)butanoic acid 2-(isovalerylamino)-3-methyl-butyric acid 14719967 PubChem C10H19NO3 OPJHQXJQYXRMGN-UHFFFAOYSA-N CC(C)CC(=O)NC(C(C)C)C(=O)O 619 0.913 985 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.7
METHYL-[(7R,8S)-2-OXA-6-AZATRICYCLO[4.2.1.03,7]NONAN-8-YL]AMINE MSI2B Regular 1.389 124.0756 [M+H-CH5N]+ 40 2.347 2362222 0.755 (7S,7Ar)-N-methylhexahydro-1H-1,6-epoxypyrrolizin-7-amine methyl-[(7R,8S)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]amine 20106110 PubChem C8H14N2O OPMNROCQHKJDAQ-CRYROECRSA-N CN[C@H]1[C@@H]2C3CCN2CC1O3 630 0.696 764 793 NIST20 HighRes MSMS Organic compounds Alkaloids and derivatives Loline alkaloids and derivatives Loline alkaloids and derivatives 3.61
6Z,9Z,12Z,15Z,18Z-HENEICOSAPENTAENOIC ACID MSI2B Regular 9.447 317.2466 [M+H]+ 20 3.406 352526 0.961 6Z,9Z,12Z,15Z,18Z-heneicosapentaenoic acid LMFA01030823 LipidMaps C21H32O2 OQOCQFSPEWCSDO-JLNKQSITSA-N C(O)(=O)CCCC/C=CC/C=CC/C=CC/C=CC/C=CCC 461 0.729 634 804 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.11
(2R)-2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID MSI2B Regular 1.247 172.1328 [M+H]+ 20 1.151 3325526 0.466 (R)-2-Amino-3-cyclohexylpropanoic acid (2R)-2-amino-3-cyclohexyl-propionic acid 736026 PubChem C9H17NO2 ORQXBVXKBGUSBA-MRVPVSSYSA-N C1CCC(CC1)C[C@H](C(=O)O)N 213 0.677 460 999 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.49
(24E)-STIGMASTA-5,24(28)-DIEN-3BETA-OL MSI2B Regular 13.224 395.3673 [M+H-H2O]+ 40 3.184 3405358 0.963 fucosterol (24E)-stigmasta-5,24(28)-dien-3beta-ol LMST01040255 LipidMaps C29H48O OSELKOCHBMDKEJ-JUGJNGJRSA-N C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O)[H])(CC[C@@]4([C@H](C)CC/C(/C(C)C)=CC)[H])[H])C)[H])C 960 0.911 969 980 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Stigmastanes and derivatives 11.26
SPIRO[3.3]HEPTANE-2,2-DICARBOXYLIC ACID MSI2B Regular 0.494 185.0804 [M+H]+ 20 2.311 1335693 0.795 Spiro[3.3]heptane-2,2-dicarboxylic acid spiro[3.3]heptane-2,2-dicarboxylic acid 271511 PubChem C9H12O4 OSNPFTFAUNVQMS-UHFFFAOYSA-N C1CC2(C1)CC(C2)(C(=O)O)C(=O)O 579 0.712 690 867 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 1.91
10-KETO-10-METHOXY-CAPRIC ACID MSI2B Regular 11.367 171.1379 [M+H-CH2O2]+ 20 2.959 399758 0.967 10-Methoxy-10-oxodecanoic acid 10-keto-10-methoxy-capric acid 69957 PubChem C11H20O4 OSYQOBUUFRGFNG-UHFFFAOYSA-N COC(=O)CCCCCCCCC(=O)O 767 0.843 811 963 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.21
4-METHYLPIPERIDINE-2,6-QUINONE MSI2B Regular 8.341 128.0702 [M+H]+ 20 1.158 92737754 0.804 3-Methylglutarimide 4-methylpiperidine-2,6-quinone 95858 PubChem C6H9NO2 OTQNZVVDFWNHDO-UHFFFAOYSA-N CC1CC(=O)NC(=O)C1 290 0.744 830 979 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinones Piperidinediones 1.57
[(2R)-2-(METHYLCARBAMOYLOXY)-3-OCTOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 0.505 184.0734 [M+H-C13H25O3N]+ 40 1.309 21069948 0.95 1-O-octyl-2-O-(N-methylcarbamoyl)-sn-glyceryl-3-phosphorylcholine [(2R)-2-(methylcarbamoyloxy)-3-octoxy-propyl] 2-(trimethylammonio)ethyl phosphate 71684644 PubChem C18H39N2O7P OUTYDBKAYFQMHA-QGZVFWFLSA-N CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)NC 914 0.853 958 972 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Glycerophosphocholines 5.57
EICOSAPENTENOYL-EA MSI2B Regular 9.936 346.2725 [M+H]+ 20 3.946 2037702 0.979 Eicosapentaenoyl Ethanolamide (5Z,8Z,11Z,14Z,17Z)-N-(2-hydroxyethyl)icosa-5,8,11,14,17-pentaenamide Eicosapentenoyl-EA HMDB0013649 HMDB C22H35NO2 OVKKNJPJQKTXIT-JLNKQSITSA-N CCC=C/CC=C/CC=C/CC=C/CC=C/CCCC(=O)NCCO 793 0.837 861 915 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 11.15
5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]-6-[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL]-4H-CHROMEN-4-ONE MSI2B Regular 2.286 565.1534 [M+H]+ 20 2.923 7879730 0.982 isoschaftoside 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-one CHEBI:75589 ChEBI C26H28O14 OVMFOVNOXASTPA-VYUBKLCTSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)cc1 732 0.832 836 857 MONA Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid 8-C-glycosides 3.3
PC O-34:1 MSI2B Regular 14.609 746.6049 [M+H]+ 20 0.668 2313811 0.983 PC O-34:1 MDLB:0378904 MS-DIAL LipidBlast C42H84NO7P OVZJGEFUWZPYRW-VXPUYCOJNA-N CCCCCCCCCCC=C/CCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 566 0.797 963 990 LipidBlast-Pos 12.41
[2-(5-KETOPHENOTHIAZIN-10-YL)-1-METHYL-ETHYL]-DIMETHYL-AMINE MSI2B Regular 5.675 301.1371 [M+H]+ 40 2.627 14697267 0.969 Promethazine sulfoxide [2-(5-ketophenothiazin-10-yl)-1-methyl-ethyl]-dimethyl-amine 63032 PubChem C17H20N2OS OWTCLFIFAFHQIX-UHFFFAOYSA-N CC(CN1C2=CC=CC=C2S(=O)C3=CC=CC=C31)N(C)C 943 0.841 962 974 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzothiazines Phenothiazines Phenothiazines 7.09
3-METHYL-5-PHENYL-PENTAN-1-OL MSI2B Regular 3.758 105.0698 [M+H-C4H10O]+ 40 1.191 1857177 0.99 3-Methyl-5-phenylpentan-1-ol 3-methyl-5-phenyl-pentan-1-ol 108312 PubChem C12H18O OXYRENDGHPGWKV-UHFFFAOYSA-N CC(CCC1=CC=CC=C1)CCO 864 0.944 969 970 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 6.89
2-(2-METHOXYPHENYL)-2-(METHYLAMINO)CYCLOHEXANONE MSI2B Regular 3.044 216.1383 [M+H-H2O]+ 40 3.591 992623 0.491 Methoxyketamine 2-(2-methoxyphenyl)-2-(methylamino)cyclohexanone 57483650 PubChem C14H19NO2 OYAUVHORXFUVAJ-UHFFFAOYSA-N CNC1(CCCCC1=O)C2=CC=CC=C2OC 403 0.707 606 673 NIST17 MSMS Organic compounds Benzenoids Phenol ethers Anisoles Anisoles 6.6
PRISTANIC ACID MSI2B Regular 11.539 299.2947 [M+H]+ 20 2.483 9041346 1 Pristanic acid 2,6,10,14-tetramethylpentadecanoic acid Pristanic acid HMDB0000795 HMDB C19H38O2 PAHGJZDQXIOYTH-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O 770 0.735 842 870 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Acyclic diterpenoids 10.43
3-(1-HYDROXYHEXYL)-5-METHYLOL-TETRAHYDROFURAN-2-ONE MSI2B Regular 2.161 199.1328 [M+H-H2O]+ 20 3.425 619306 0.781 3-(1-Hydroxyhexyl)-5-(hydroxymethyl)oxolan-2-one 3-(1-hydroxyhexyl)-5-methylol-tetrahydrofuran-2-one 102571577 PubChem C11H20O4 PAJLATPQDCJPHT-UHFFFAOYSA-N CCCCCC(C1CC(OC1=O)CO)O 498 0.707 614 743 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty alcohols 3.73
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL ICOSANOATE MSI2B Regular 15.862 666.6036 [M+NH4]+ 20 2.523 291057 0.804 DG(20:0/18:2(9Z,12Z)/0:0) (2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate HMDB0007364 HMDB C41H76O5 PAZSROGSZMWHFZ-LWXJMYDFSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 555 0.682 764 961 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.88
BUCHARAINE MSI2B Regular 1.398 162.0549 [M+H-C10H18O2]+ 80 1.5 2877519 0.954 Bucharaine CHEBI:3203 ChEBI C19H25NO4 PBWIOAMUZKICDN-JLHYYAGUSA-N CC(CCC(O)C(C)(C)O)=C/COc1cc(=O)[nH]c2ccccc12 823 0.821 960 985 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 6.21
(5R)-5-(4-METHOXY-3-PROPOXYPHENYL)-5-METHYL-1,3-OXAZOLIDIN-2-ONE MSI2B Regular 1.745 180.1019 [M+H-C4H6O2]+ 40 3.227 2484301 0.511 Daxalipram (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one DB01647 DrugBank C14H19NO4 PCCPERGCFKIYIS-AWEZNQCLSA-N CCCOC1=CC(=CC=C1OC)[C@]1(C)CNC(=O)O1 732 0.694 737 889 NIST20 HighRes MSMS Organic compounds Benzenoids Phenol ethers Anisoles Anisoles 5.91
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL MSI2B Regular 3.684 134.0598 [M+H-C11H18O9]+ 40 2.046 2066139 0.987 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)oxane-3,4,5-triol (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol 38358266 PubChem C19H25NO10 PCEVWHNBXIFFPJ-OTCFHACESA-N C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CNC4=CC=CC=C43)O)O)O)O)(CO)O 901 0.861 935 942 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Glycosyl compounds 2.62
SINAPIC ACID MSI2B Regular 1.819 207.0648 [M+H-H2O]+ 20 2.247 456323 0.951 Sinapic acid (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid Sinapic acid HMDB0032616 HMDB C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N COC1=CC(C=CC(O)=O)=CC(OC)=C1O 875 0.883 941 973 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids 2.86
LOVASTATIN MSI2B Regular 5.633 405.2636 [M+H]+ 40 4.29 26771816 0.984 Lovastatin (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate Lovastatin HMDB0014372 HMDB C24H36O5 PCZOHLXUXFIOCF-BXMDZJJMSA-N [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC 793 0.784 810 904 MONA Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 9.44
(Z)-3-[(1S,2S)-2-PHENYLCYCLOPROPYL]ACRYLIC ACID ETHYL ESTER MSI2B Regular 1.357 189.0905 [M+H-C2H4]+ 20 2.06 2261269 0.954 Ethyl (Z)-3-[(1S,2S)-2-phenylcyclopropyl]prop-2-enoate (Z)-3-[(1S,2S)-2-phenylcyclopropyl]acrylic acid ethyl ester 10680243 PubChem C14H16O2 PEEFCGIMKBGSEH-WACGGTQYSA-N CCOC(=O)/C=C[C@@H]1C[C@@H]1C2=CC=CC=C2 644 0.782 767 776 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Carbocyclic fatty acids 6.24
(2E)-3-(4-HYDROXYPHENYL)-N-(4-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}BUTYL)-N-(3-{[(2E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]AMINO}PROPYL)PROP-2-ENAMIDE MSI2B Regular 4.454 438.2387 [M+H-C9H6O2]+ 40 1.526 31513384 0.973 tricoumaroyl spermidine (2E)-3-(4-hydroxyphenyl)-N-(4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}butyl)-N-(3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino}propyl)prop-2-enamide CHEBI:61514 ChEBI C34H37N3O6 PFDVWJCSCYDRMZ-AUCPOXKISA-N Oc1ccc(C=CC(=O)NCCCCN(CCCNC(=O)C=Cc2ccc(O)cc2)C(=O)C=Cc2ccc(O)cc2)cc1 888 0.769 926 953 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 7.6
(3BETA)-3,23-DIHYDROXYOLEAN-12-EN-28-OIC ACID MSI2B Regular 13.98 409.3459 [M+H-CH4O3]+ 20 2.424 1800627 0.54 hederagenin (3beta)-3,23-dihydroxyolean-12-en-28-oic acid CHEBI:69579 ChEBI C30H48O4 PGOYMURMZNDHNS-MYPRUECHSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O 373 0.714 580 765 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 9.9
(2S)-1-HYDROXY-3-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2B Regular 14.209 632.5244 [M+NH4]+ 20 2.58 22333020 1 DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0) (2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate HMDB0007250 HMDB C39H66O5 PGXBELQFNRPKBC-WBVIKXMWSA-N [H][C@](CO)(COC(=O)CCCCCCCC=C/CC=C/CCCCC)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 690 0.763 808 984 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.92
5-[2-(3-FURYL)ETHYL]-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID MSI2B Regular 5.402 315.1945 [M+H-H2O]+ 20 3.938 11013478 0.557 5-[2-(Furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 5-[2-(3-furyl)ethyl]-5,6-dimethyl-8a-methylol-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 12310371 PubChem C20H28O4 PHKSUFCCGLWIMC-UHFFFAOYSA-N CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)CO 578 0.777 680 806 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Colensane and clerodane diterpenoids 6.84
(5Z)-5-HEX-2-YNYLIDENEFURAN-2-ONE MSI2B Regular 0.732 163.0748 [M+H]+ 20 2.811 597002 0.913 (Z)-Lachnophyllum lactone (5Z)-5-hex-2-ynylidenefuran-2-one 5380634 PubChem C10H10O2 PHUPYFCPQIPDNQ-TWGQIWQCSA-N CCCC#C/C=C/C=CC(=O)O1 661 0.745 760 850 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 5.46
GAMMA-UNDECALACTONE MSI2B Regular 9.108 149.1322 [M+H-2H2O]+ 40 2.606 323517 0.84 xi-gamma-Undecalactone 5-heptyloxolan-2-one gamma-Undecalactone HMDB0038311 HMDB C11H20O2 PHXATPHONSXBIL-UHFFFAOYSA-N CCCCCCCC1CCC(=O)O1 848 0.812 903 931 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 6.13
1,3-BIS[(9Z)-OCTADEC-9-ENOYLOXY]PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE MSI2B Regular 15.074 603.5347 [M+H-C18H34O2]+ 40 2.296 4140449 0.985 TG(18:1(9Z)/18:1(9Z)/18:1(9Z)) 1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate HMDB0005453 HMDB C57H104O6 PHYFQTYBJUILEZ-IUPFWZBJSA-N [H]C(COC(=O)CCCCCCCC=C/CCCCCCCC)(COC(=O)CCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CCCCCCCC 835 0.672 898 923 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols 13.08
(2-COUMARAN-5-YL-1-METHYL-ETHYL)-METHYL-AMINE MSI2B Regular 2.434 192.1384 [M+H]+ 40 2.432 214341 0.911 1-(2,3-Dihydrobenzofuran-5-yl)-N-methylpropan-2-amine (2-coumaran-5-yl-1-methyl-ethyl)-methyl-amine 112500533 PubChem C12H17NO PLQTZOCLUHHCOI-UHFFFAOYSA-N CC(CC1=CC2=C(C=C1)OCC2)NC 542 0.65 700 727 NIST17 MSMS Organic compounds Organoheterocyclic compounds Coumarans NA Coumarans 5.64
2-(3-KETO-1,4-BENZOXAZIN-4-YL)ACETIC ACID MSI2B Regular 1.184 208.0603 [M+H]+ 20 0.119 35490999 0.974 (3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid 2-(3-keto-1,4-benzoxazin-4-yl)acetic acid 2735705 PubChem C10H9NO4 POGLODLVBYOXAO-UHFFFAOYSA-N C1C(=O)N(C2=CC=CC=C2O1)CC(=O)O 542 0.698 888 888 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzoxazines Benzoxazinones Benzoxazinones 2.38
[(1R,2R)-3-OXO-2-PENTYLCYCLOPENTYL]ACETIC ACID MSI2B Regular 11.185 135.1167 [M+H-C2H6O3]+ 40 2.491 721509 0.84 (-)-9,10-dihydrojasmonic acid [(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid LMFA02020204 LipidMaps C12H20O3 PQEYTAGBXNEUQL-NXEZZACHSA-N C1(CC[C@@H]([C@H]1CCCCC)CC(O)=O)=O 944 0.876 948 968 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Jasmonic acids 4.7
(E)-3-(1-HYDROXY-4-KETO-6-METHOXY-CYCLOHEX-2-EN-1-YL)ACRYLIC ACID METHYL ESTER MSI2B Regular 1.484 195.0653 [M+H-CH4O]+ 20 2.611 1389462 0.429 Methyl (E)-3-(1-hydroxy-6-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoate (E)-3-(1-hydroxy-4-keto-6-methoxy-cyclohex-2-en-1-yl)acrylic acid methyl ester 129008923 PubChem C11H14O5 PQHLYDVQONASLU-GQCTYLIASA-N COC1CC(=O)C=CC1(/C=C/C(=O)OC)O 298 0.674 558 676 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 3.31
[7,7,12,16-TETRAMETHYL-15-(6-METHYLHEPT-5-EN-2-YL)-6-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANYL] ETHANOATE MSI2B Regular 16.426 409.382 [M+H-C2H4O2]+ 20 3.573 852222 0.838 9,19-Cyclo-9.beta.-lanost-24-en-3.beta.-ol, acetate [7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] ethanoate 518616 PubChem C32H52O2 PQNTWKDHNSWVPU-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C 850 0.902 893 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cycloartanols and derivatives Cycloartanols and derivatives 11.27
SCIADONIC ACID MSI2B Regular 9.107 307.263 [M+H]+ 20 3.417 525537 0.966 Sciadonic acid 5Z,11Z,14Z-eicosatrienoic acid Sciadonic acid LMFA01030380 LipidMaps C20H34O2 PRHHYVQTPBEDFE-URZBRJKDSA-N C(O)(=O)CCC/C=CCCCC/C=CC/C=CCCCCC 739 0.828 824 930 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 11.37
(E)-UNDEC-2-ENEDIOIC ACID MSI2B Regular 1.363 215.1274 [M+H]+ 20 2.732 590000 0.89 (E)-2-Undecenedioic acid (E)-undec-2-enedioic acid 15369586 PubChem C11H18O4 PRHYKPOPIDLQKJ-SOFGYWHQSA-N C(CCC/C=C/C(=O)O)CCCC(=O)O 356 0.662 637 753 MONA Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.32
{4-[2-HYDROXY-3-(PROPAN-2-YLAMINO)PROPOXY]PHENYL}ACETIC ACID MSI2B Regular 2.74 268.1543 [M+H]+ 40 2.851 101581985 0.969 atenolol acid {4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}acetic acid CHEBI:83478 ChEBI C14H21NO4 PUQIRTNPJRFRCZ-UHFFFAOYSA-N CC(C)NCC(O)COc1ccc(CC(O)=O)cc1 954 0.896 959 985 NIST17 MSMS Organic compounds Benzenoids Phenol ethers NA Phenol ethers 3.88
HEXADEC-15-YNOIC ACID MSI2B Regular 5.482 253.2154 [M+H]+ 20 3.637 5113106 0.93 Hexadec-15-ynoic acid hexadec-15-ynoic acid 127256 PubChem C16H28O2 PUZGUNYANHPRKM-UHFFFAOYSA-N C#CCCCCCCCCCCCCCC(=O)O 887 0.712 897 926 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Long-chain fatty acids 10.28
(4E,6E)-3-(3-KETO-3-METHOXY-PROPYL)-2-METHYLOL-DECA-4,6-DIENOIC ACID MSI2B Regular 2.353 267.1592 [M+H-H2O]+ 40 3.065 190916 0.811 (4E,6E)-2-(Hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid (4E,6E)-3-(3-keto-3-methoxy-propyl)-2-methylol-deca-4,6-dienoic acid 51136263 PubChem C15H24O5 PVHUKALHRBPQNM-BSWSSELBSA-N CCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O 470 0.65 705 817 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 4.96
2-[5-[(3Z,6Z)-2,12-DIHYDROXYDODECA-3,6-DIENYL]TETRAHYDROFURAN-2-YL]ACETIC ACID MSI2B Regular 3.979 309.2056 [M+H-H2O]+ 20 4.201 18385478 0.851 2-[5-[(3Z,6Z)-2,12-Dihydroxydodeca-3,6-dienyl]oxolan-2-yl]acetic acid 2-[5-[(3Z,6Z)-2,12-dihydroxydodeca-3,6-dienyl]tetrahydrofuran-2-yl]acetic acid 24150636 PubChem C18H30O5 PVHYZOUHABSMRT-QGXVWARISA-N C1CC(OC1CC(/C=CC/C=CCCCCCO)O)CC(=O)O 655 0.719 699 771 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 5.88
6-BUTYLOXAN-2-ONE MSI2B Regular 1.179 157.1222 [M+H]+ 20 1.464 641953 0.892 6-Butyltetrahydro-2H-pyran-2-one 6-butyloxan-2-one HMDB0031514 HMDB C9H16O2 PXRBWNLUQYZAAX-UHFFFAOYSA-N CCCCC1CCCC(=O)O1 842 0.77 888 904 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 5.02
6-KETOESTRIOL MSI2B Regular 4.374 303.1591 [M+H]+ 40 3.456 1398787 0.474 6-Ketoestriol (1S,10R,11S,13R,14R,15S)-5,13,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadeca-2(7),3,5-trien-8-one HMDB0000530 HMDB C18H22O4 PYFIDTBVOMQKDC-XCYHEEQWSA-N [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C=C(O)C=C3)C(=O)C[C@@]21[H] 674 0.688 758 812 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 5.55
L-PHENYLALANYL-L-METHIONINE MSI2B Regular 0.822 150.0582 [M+H-C9H9NO]+ 20 1.933 50046851 0.986 Phe-Met L-phenylalanyl-L-methionine CHEBI:74719 ChEBI C14H20N2O3S PYOHODCEOHCZBM-RYUDHWBXSA-N CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O 968 0.978 981 986 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.24
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPOXY]PHOSPHINIC ACID MSI2B Regular 11.039 480.3074 [M+H]+ 20 0.998 12394554 0.985 LysoPE(18:1(9Z)/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid HMDB0011506 HMDB C23H46NO7P PYVRVRFVLRNJLY-MZMPXXGTSA-N [H][C@@](O)(COC(=O)CCCCCCCC=C/CCCCCCCC)COP(O)(=O)OCCN 875 0.767 968 968 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 8.31
24-DAMMARENE-3BETA,12BETA-20S-TRIOL MSI2B Regular 12.343 425.3779 [M+H-2H2O]+ 20 3.912 1603616 0.39 Protopanaxadiol 24-Dammarene-3beta,12beta-20S-triol LMPR0106080003 LipidMaps C30H52O3 PYXFVCFISTUSOO-VUFVRDRTSA-N C1[C@@H](C([C@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@]([C@@H](C3)O)([C@](CC4)([C@](CCC=C(C)C)(C)O)[H])[H])C)C)[H])C)[H])(C)C)O 695 0.764 758 934 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.21
ANDROSTENEDIOL MSI2B Regular 11.541 173.1324 [M+H-C6H14O2]+ 40 2.7 493816 0.702 5-Androstenediol (1S,2R,5S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadec-7-ene-5,14-diol Androstenediol HMDB0003818 HMDB C19H30O2 QADHLRWLCPCEKT-LOVVWNRFSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C 814 0.786 897 920 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.81
4-METHYL-1-PHENYL-PENTAN-3-ONE MSI2B Regular 11.492 159.1167 [M+H-H2O]+ 40 2.186 642212 0.835 4-Methyl-1-phenylpentan-3-one 4-methyl-1-phenyl-pentan-3-one 170307 PubChem C12H16O QATHVLKLWVUSRC-UHFFFAOYSA-N CC(C)C(=O)CCC1=CC=CC=C1 807 0.66 883 954 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 6.97
4-ACETAMIDOBENZOIC ACID MSI2B Regular 0.926 180.065 [M+H]+ 20 1.363 6062231 0.981 4-acetamidobenzoic acid 4-acetamidobenzoic acid DB04500 DrugBank C9H9NO3 QCXJEYYXVJIFCE-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)C(O)=O 947 0.949 978 994 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acids 2.22
5-[(3S,5R,10S,13R,14S,17R)-3,14-DIHYDROXY-10,13-DIMETHYL-1,2,3,4,5,6,7,8,9,11,12,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]PYRAN-2-ONE MSI2B Regular 4.966 387.2532 [M+H]+ 20 3.169 9786314 0.957 bufalin 5-[(3S,5R,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 10061 PubChem C24H34O4 QEEBRPGZBVVINN-ZXRSHIDQSA-N C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O 485 0.775 749 776 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Bufanolides and derivatives 7.59
2-(1,3,5-TRIMETHYLPYRAZOL-4-YL)ETHANOL MSI2B Regular 1.473 137.1072 [M+H-H2O]+ 40 2.842 2292465 0.958 2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)ethanol 2-(1,3,5-trimethylpyrazol-4-yl)ethanol 23005918 PubChem C8H14N2O QESMYIFDOLAREQ-UHFFFAOYSA-N CC1=C(C(=NN1C)C)CCO 603 0.769 785 821 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Pyrazoles 4.01
(E)-3-PHENYLACRYLIC ACID (10-HYDROXY-9-ISOPROPYL-1,6-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-8-YL) ESTER MSI2B Regular 4.042 235.1685 [M+H-C9H10O3]+ 20 2.824 338222 0.926 (10-Hydroxy-1,6-dimethyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) (E)-3-phenylprop-2-enoate (E)-3-phenylacrylic acid (10-hydroxy-9-isopropyl-1,6-dimethyl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl) ester 14155777 PubChem C24H32O5 QFWCWMZSCXWBAK-ZHACJKMWSA-N CC(C)C1C(CC2(C(O2)CCC3(C(C1O)O3)C)C)OC(=O)/C=C/C4=CC=CC=C4 450 0.741 712 764 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Germacrane sesquiterpenoids 8.27
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL MSI2B Regular 9.816 289.2519 [M+H-H2O]+ 20 3.569 358696 0.821 UNII-I2617LFT4V (3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol 6454814 PubChem C20H34O2 QGKQXZFZOIQFBI-BJOXDUDZSA-N C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O 709 0.756 749 966 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.99
N-[2-(5-HYDROXY-1H-INDOL-3-YL)ETHYL]-5Z,8Z,11Z,14Z-EICOSATETRAENAMIDE MSI2B Regular 2.499 160.0756 [M+H-C20H33ON]+ 40 3.411 500243 0.586 Arachidonoyl Serotonin N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-5Z,8Z,11Z,14Z-eicosatetraenamide LMFA08020141 LipidMaps C30H42N2O2 QJDNHGXNNRLIGA-DOFZRALJSA-N C(CCC/C=CC/C=CC/C=CC/C=CCCCCC)(=O)NCCC=1C=2C(NC1)=CC=C(C2)O 729 0.791 821 885 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Long-chain N-acylserotonins 12.08
2-[(4-CHLOROBENZOYL)AMINO]-3-(1H-INDOL-3-YL)PROPIONIC ACID MSI2B Regular 2.141 159.0917 [M+H-C8H5ClO3]+ 40 2.729 3314756 0.9 2-(4-Chloro-benzoylamino)-3-(1H-indol-3-yl)-propionic acid 2-[(4-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propionic acid 2787526 PubChem C18H15ClN2O3 QJERBBQXOMUURJ-UHFFFAOYSA-N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl 944 0.886 954 966 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzamides 5.08
1-[1,6-DIMETHYL-4-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-EN-1-YL]ETHANONE MSI2B Regular 7.119 235.2053 [M+H]+ 20 3.367 481553 0.961 Ethanone, 1-[1,6-dimethyl-4-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl]- 1-[1,6-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethanone 93686 PubChem C16H26O QKKSNZVRCDPKTC-UHFFFAOYSA-N CC1CC(=CCC1(C)C(=O)C)CCC=C(C)C 778 0.754 798 850 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monocyclic monoterpenoids 8.95
KYNURAMINE MSI2B Regular 4.086 136.0756 [M+H-CH3N]+ 40 1.804 899500 0.925 Kynuramine 3-amino-1-(2-aminophenyl)propan-1-one Kynuramine HMDB0012246 HMDB C9H12N2O QLPVTIQQFGWSQQ-UHFFFAOYSA-N NCCC(=O)C1=C(N)C=CC=C1 898 0.827 953 965 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 2.71
4-BUTOXYCARBONYLBENZOIC ACID MSI2B Regular 8.827 205.0861 [M+H-H2O]+ 20 0.387 551649 0.85 1,4-Benzenedicarboxylic acid, monobutyl ester 4-butoxycarbonylbenzoic acid 74557 PubChem C12H14O4 QLUQHFODHZKSDT-UHFFFAOYSA-N CCCCOC(=O)C1=CC=C(C=C1)C(=O)O 259 0.703 971 982 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phthalic acid and derivatives 3.97
3-(3-CARBOXYPROPANOYLAMINO)-4-METHYL-BENZOIC ACID MSI2B Regular 0.84 252.086 [M+H]+ 20 0.883 1327073 0.929 3-(3-Carboxypropanamido)-4-methylbenzoic acid 3-(3-carboxypropanoylamino)-4-methyl-benzoic acid 2866843 PubChem C12H13NO5 QLUUIIDXMPFVCG-UHFFFAOYSA-N CC1=C(C=C(C=C1)C(=O)O)NC(=O)CCC(=O)O 277 0.738 769 785 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylaminobenzoic acid and derivatives 2.34
N-[2-(5,6-DIMETHYL-1H-BENZIMIDAZOL-2-YL)ETHYL]-4-(1,2,4-TRIAZOL-4-YL)BENZAMIDE MSI2B Regular 5.795 173.1073 [M+H-C9H8N4O]+ 40 1.87 5774078 0.945 N-[2-(5,6-Dimethyl-1h-Benzimidazol-2-Yl)ethyl]-4-(4h-1,2,4-Triazol-4-Yl)benzamide N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide 46978227 PubChem C20H20N6O QNOXZLGNUKPKFJ-UHFFFAOYSA-N CC1=CC2=C(C=C1C)N=C(N2)CCNC(=O)C3=CC=C(C=C3)N4C=NN=C4 505 0.677 687 697 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Triazoles Phenyltriazoles 6.82
OLIGOMYCIN B MSI2B Regular 12.461 461.3239 [M+H-C17H28O7]+ 40 2.991 130094 0.57 Oligomycin B Oligomycin B CHEBI:7751 ChEBI C45H72O12 QPRQJOHKNJIMGN-UXAQBZNTSA-N CC[C@H]1CC[C@H]2O[C@]3(O[C@H](C[C@H](C)O)[C@H](C)CC3=O)[C@H](C)[C@@H](OC(=O)C=C[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)CC=CC=C)[C@H]2C 315 0.662 658 784 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Macrolides and analogues NA Macrolides and analogues 9.33
4-HYDROXY CAPRIC ACID MSI2B Regular 8.757 153.1268 [M+H-2H2O]+ 20 2.902 794450 0.948 4-hydroxy capric acid 4-hydroxy-decanoic acid 4-hydroxy capric acid LMFA01050031 LipidMaps C10H20O3 QQAVZEYXLCYOKO-UHFFFAOYSA-N C(CC(O)=O)C(CCCCCC)O 885 0.922 909 980 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 3.99
BENZOIC ACID [(3R,4R)-4-HYDROXY-8-KETO-6-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-7-OXATRICYCLO[4.3.0.03,9]NONAN-9-YL]METHYL ESTER MSI2B Regular 1.387 197.0807 [M+H-C13H16O7]+ 20 3.231 8335239 0.843 [(3R,4R)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-8-oxidanylidene-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate benzoic acid [(3R,4R)-4-hydroxy-8-keto-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl ester 131673800 PubChem C23H28O11 QQUHMASGPODSIW-IHQQOQPXSA-N CC12C[C@H]([C@@H]3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O 670 0.728 756 851 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Terpene glycosides 3.67
(1S,2S,5S,8R,9S)-9-ISOPROPYL-2-METHYL-6-METHYLENE-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-8-OL MSI2B Regular 11.503 219.174 [M+H-H2O]+ 20 3.401 1173291 0.514 Curcumol (1S,2S,5S,8R,9S)-9-isopropyl-2-methyl-6-methylene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol 14240392 PubChem C15H24O2 QRMPRVXWPCLVNI-YYFQZIEXSA-N C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C 724 0.844 814 880 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Guaianes 6.86
2-[(1S,2S,4AR,8AS)-1-HYDROXY-4A-METHYL-8-METHYLENE-DECALIN-2-YL]ACRYLIC ACID MSI2B Regular 7.981 233.153 [M+H-H2O]+ 20 3.5 382935 0.909 2-[(1S,2S,4Ar,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylene-decalin-2-yl]acrylic acid 38357975 PubChem C15H22O3 QTSQCCVLTMKKDP-SFDCQRBFSA-N C[C@]12CCCC(=C)[C@@H]1[C@H]([C@@H](CC2)C(=C)C(=O)O)O 518 0.757 708 777 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids 5.31
4-ACETOXY-8-[3-KETO-2-[(E)-PENT-2-ENYL]CYCLOPENTEN-1-YL]CAPRYLIC ACID MSI2B Regular 3.906 291.1948 [M+H-C2H4O2]+ 20 3.792 6676976 0.846 4-Acetyloxy-8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid 4-acetoxy-8-[3-keto-2-[(E)-pent-2-enyl]cyclopenten-1-yl]caprylic acid 57481829 PubChem C20H30O5 QWDCJWDUPSTHHK-SNAWJCMRSA-N CC/C=C/CC1=C(CCC1=O)CCCCC(CCC(=O)O)OC(=O)C 808 0.864 830 893 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 7.6
2-AMINO-3-CYCLOHEXYL-PROPAN-1-OL MSI2B Regular 11.202 123.1164 [M+H-H5NO]+ 20 1.715 519706 0.847 2-Amino-3-cyclohexylpropan-1-ol 2-amino-3-cyclohexyl-propan-1-ol 4068950 PubChem C9H19NO QWDRYURVUDZKSG-UHFFFAOYSA-N C1CCC(CC1)CC(CO)N 600 0.791 924 992 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Alkanolamines 3.63
5-(6-HYDROXY-2,5,7,8-TETRAMETHYL-CHROMAN-2-YL)-2-METHYL-VALERIC ACID MSI2B Regular 3.036 321.2063 [M+H]+ 20 0.633 1048502 0.886 5-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-YL)-2-methyl-pentanoic acid 5-(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-valeric acid 45356845 PubChem C19H28O4 QWPNLVBAEZJBMI-UHFFFAOYSA-N CC1=C(C2=C(CCC(O2)(C)CCCC(C)C(=O)O)C(=C1O)C)C 489 0.704 926 946 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 1-benzopyrans 7.4
1-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOETHANOLAMINE MSI2B Regular 11.589 494.3247 [M+H]+ 20 1.786 695070 0.755 PE(19:1(9Z)/0:0) 1-(9Z-nonadecenoyl)-glycero-3-phosphoethanolamine LMGP02050019 LipidMaps C24H48NO7P QXOXODCLNBXHKD-ZXEGGCGDSA-N [C@](COC(=O)CCCCCCC/C=CCCCCCCCCC)(O)([H])COP(OCCN)(O)=O 427 0.668 791 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 8.31
1-[2-(1H-IMIDAZOL-5-YL)ETHYL]-3-PHENETHYL-THIOUREA MSI2B Regular 1.104 112.0865 [M+H-C9H9NS]+ 20 0.725 6328996 0.971 1-[2-(1H-Imidazol-4-yl)ethyl]-3-phenethylthiourea 1-[2-(1H-imidazol-5-yl)ethyl]-3-phenethyl-thiourea 1858147 PubChem C14H18N4S QXUWGMKTSYHKJQ-UHFFFAOYSA-N C1=CC=C(C=C1)CCNC(=S)NCCC2=CN=CN2 680 0.903 979 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives 5.12
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-1-OXIDOPYRIDIN-1-IUM-2-YL)METHYLSULFINYL]-1H-BENZIMIDAZOLE MSI2B Regular 2.59 184.0969 [M+H-C8H6N2OS]+ 40 3.013 4278075 0.941 Omeprazole-N-oxide 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole 10992053 PubChem C17H19N3O4S QZVDQETYNOBUPJ-UHFFFAOYSA-N CC1=C[N+](=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)[O-] 807 0.726 847 897 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Sulfinylbenzimidazoles Sulfinylbenzimidazoles 5.05
(2R)-3-HYDROXYPROPANE-1,2-DIYL (9Z,12Z,15Z,9'Z,12'Z,15'Z)BIS-OCTADECA-9,12,15-TRIENOATE MSI2B Regular 14.001 630.5088 [M+NH4]+ 20 2.503 41623895 0.982 2,3-dilinolenoyl-sn-glycerol (2R)-3-hydroxypropane-1,2-diyl (9Z,12Z,15Z,9'Z,12'Z,15'Z)bis-octadeca-9,12,15-trienoate CHEBI:75855 ChEBI C39H64O5 RAPBJBKXYYMYAY-DHPXGRBXSA-N CCC=C/CC=C/CC=C/CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 394 0.669 746 987 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.95
4-(2-HYDROXYPROPAN-2-YL)-1-METHYLCYCLOHEXAN-1-OL MSI2B Regular 11.22 137.1322 [M+H-2H2O]+ 40 2.901 109517 0.619 trans-p-Menthane-1,8-diol 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol HMDB0035595 HMDB C10H20O2 RBNWAMSGVWEHFP-UHFFFAOYSA-N CC(C)(O)C1CCC(C)(O)CC1 655 0.755 784 924 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 5.2
CER 18:2;2O/18:2 MSI2B Regular 13.671 560.5038 [M+H]+ 20 1.656 1754178 0.735 Cer 18:2;2O/18:2 MDLB:0082924 MS-DIAL LipidBlast C36H65NO3 RDHOWQCKTLJPSI-DAQJOPOGNA-N CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCC=C/CC=C/CCCCC 874 0.881 930 974 LipidBlast-Pos 12.4
LOPERAMIDE MSI2B Regular 8.324 477.2308 [M+H]+ 40 1.539 37138548 0.975 Loperamide 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide Loperamide HMDB0004999 HMDB C29H33ClN2O2 RDOIQAHITMMDAJ-UHFFFAOYSA-N CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 874 0.769 948 949 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 9.57
2,6-DI-TERT-BUTYLCYCLOHEXA-2,5-DIENE-1,4-DIONE MSI2B Regular 5.335 221.1529 [M+H]+ 20 3.448 2286685 0.985 2,6-Di-tert-butylbenzoquinone 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione HMDB0013817 HMDB C14H20O2 RDQSIADLBQFVMY-UHFFFAOYSA-N CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C 585 0.689 664 774 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monocyclic monoterpenoids 7.29
7,18-DIHYDROXYKAURENOLIDE MSI2B Regular 3.518 333.2053 [M+H]+ 20 2.696 2831326 0.913 7,18-Dihydroxykaurenolide 9-hydroxy-13-(hydroxymethyl)-1-methyl-6-methylidene-11-oxapentacyclo[8.6.1.1�,�.0²,�.0¹³,¹�]octadecan-12-one HMDB0036761 HMDB C20H28O4 RDUNXXWNAKBVER-UHFFFAOYSA-N CC12CCCC3(CO)C1C(OC3=O)C(O)C13CC(CCC21)C(=C)C3 528 0.692 749 768 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 6.77
5-ACETYLAMINO-6-FORMYLAMINO-3-METHYLURACIL MSI2B Regular 0.624 181.0718 [M+H-CH2O2]+ 40 2.261 1625190 0.955 5-Acetylamino-6-formylamino-3-methyluracil N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide 5-Acetylamino-6-formylamino-3-methyluracil HMDB0011105 HMDB C8H10N4O4 RDZNZFGKEVDNPK-UHFFFAOYSA-N CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O 815 0.82 873 959 NIST17 MSMS Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Hydroxypyrimidines 1.86
2-[(1S,2R,6S,7R)-3,5-DIKETO-4-AZATRICYCLO[5.2.1.02,6]DECAN-4-YL]PROPIONIC ACID MSI2B Regular 4.154 192.1015 [M+H-CH2O2]+ 20 1.366 8402885 0.982 2-[(1S,2R,6S,7R)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid 2-[(1S,2R,6S,7R)-3,5-diketo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propionic acid 16411317 PubChem C12H15NO4 REFMTLIXGKZVDF-RQOWMOBWSA-N CC(C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O 246 0.68 609 612 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.57
L-PHENYLALANYL-L-LEUCINE MSI2B Regular 4.709 279.1699 [M+H]+ 20 2.107 384156 0.932 Phe-Leu L-phenylalanyl-L-leucine CHEBI:91150 ChEBI C15H22N2O3 RFCVXVPWSPOMFJ-STQMWFEESA-N C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)O)CC(C)C 437 0.682 775 923 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3.57
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-(TETRADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 13.946 706.5365 [M+H]+ 20 0.62 2024848 0.838 PC(14:0/16:0) (2-{[(2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007869 HMDB C38H76NO8P RFVFQQWKPSOBED-PSXMRANNSA-N [H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC 408 0.742 933 958 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.23
4-AMINO-2-ISOPROPYL-5-METHYL-PHENOL MSI2B Regular 3.368 124.0756 [M+H-C3H6]+ 40 1.792 613480 0.965 4-Amino-2-isopropyl-5-methylphenol 4-amino-2-isopropyl-5-methyl-phenol 70781 PubChem C10H15NO RGRUKJFIPJHWNL-UHFFFAOYSA-N CC1=CC(=C(C=C1N)C(C)C)O 424 0.712 757 767 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aromatic monoterpenoids 4.58
(2-METHYLOLNORBORNAN-2-YL)METHANOL MSI2B Regular 11.509 121.1006 [M+H-2H2O]+ 20 1.835 6528480 0.841 Bicyclo[2.2.1]heptane-2,2-dimethanol (2-methylolnorbornan-2-yl)methanol 85846 PubChem C9H16O2 RGXKKPWZFFCHNE-UHFFFAOYSA-N C1CC2CC1CC2(CO)CO 929 0.973 970 987 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 3.13
PIPERINIC ACID MSI2B Regular 7.152 201.0547 [M+H-H2O]+ 40 1.943 1546968 0.77 Piperic acid piperinic acid 5370536 PubChem C12H10O4 RHBGITBPARBDPH-ZPUQHVIOSA-N C1OC2=C(O1)C=C(C=C2)/C=C/C=C/C(=O)O 487 0.667 858 967 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzodioxoles NA Benzodioxoles 3.69
5ALPHA-TETRAHYDROCORTICOSTERONE MSI2B Regular 11.845 315.2313 [M+H-2H2O]+ 20 4.031 1158330 0.976 5a-Tetrahydrocorticosterone 1-[(1S,2S,5R,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]-2-hydroxyethan-1-one 5alpha-Tetrahydrocorticosterone HMDB0000449 HMDB C21H34O4 RHQQHZQUAMFINJ-NZTKVECHSA-N [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C 635 0.733 710 834 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 6.41
BENZOIC ACID [2-OXO-2-(2,4,6-TRIHYDROXYPHENYL)ETHYL] ESTER MSI2B Regular 0.542 163.0389 [M+H-C6H6O3]+ 40 2.432 102346 0.584 Ethanone, 2-(benzoyloxy)-1-(2,4,6-trihydroxyphenyl)- benzoic acid [2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl] ester 5146300 PubChem C15H12O6 RJDUTONJXJJEBT-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)OCC(=O)C2=C(C=C(C=C2O)O)O 584 0.668 760 922 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 4.04
(2-{[(2R)-2-HYDROXY-3-(PENTADECANOYLOXY)PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 10.371 482.324 [M+H]+ 40 1.723 1501735 1 LysoPC(15:0) (2-{[(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0010381 HMDB C23H48NO7P RJZVWDTYEWCUAR-JOCHJYFZSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 980 0.795 985 991 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 9.07
2,5,7-TRIMETHYL-4-QUINOLONE MSI2B Regular 1.967 188.1069 [M+H]+ 80 3.144 34661992 0.941 2,5,7-Trimethylquinolin-4-ol 2,5,7-trimethyl-4-quinolone 735348 PubChem C12H13NO RLAFUJHEIQCSIU-UHFFFAOYSA-N CC1=CC(=C2C(=C1)NC(=CC2=O)C)C 735 0.754 817 860 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 6.17
5-METHOXY-2-METHYLOL-PYRAN-4-ONE MSI2B Regular 0.526 157.0491 [M+H]+ 20 2.84 265911 0.521 2-(Hydroxymethyl)-5-methoxy-4H-pyran-4-one 5-methoxy-2-methylol-pyran-4-one 234556 PubChem C7H8O4 RLWWKLWEBQOOAB-UHFFFAOYSA-N COC1=COC(=CC1=O)CO 374 0.692 529 856 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrans Pyranones and derivatives Pyranones and derivatives 2.21
6-HYDROXY-6-(3-HYDROXY-2,3-DIMETHYL-CYCLOPENTYL)-2-METHYL-ENANTHIC ACID MSI2B Regular 3.588 237.1846 [M+H-2H2O]+ 20 3.145 5241298 0.851 6-Hydroxy-6-(3-hydroxy-2,3-dimethylcyclopentyl)-2-methylheptanoic acid 6-hydroxy-6-(3-hydroxy-2,3-dimethyl-cyclopentyl)-2-methyl-enanthic acid 72661924 PubChem C15H28O4 RMMAAUYRERZOAK-UHFFFAOYSA-N CC1C(CCC1(C)O)C(C)(CCCC(C)C(=O)O)O 833 0.844 881 905 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 4.71
4-AMINOHEXANOIC ACID MSI2B Regular 4.042 114.0912 [M+H-H2O]+ 20 1.156 2853489 0.789 4-Aminohexanoic acid 4-aminohexanoic acid 138490 PubChem C6H13NO2 ROFNJLCLYMMXCT-UHFFFAOYSA-N CCC(CCC(=O)O)N 202 0.67 601 644 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 1.14
3-HYDROXY-2-OCTYL-GLUTARIC ACID MSI2B Regular 5.356 207.138 [M+H-3H2O]+ 20 3.39 669989 0.935 3-Hydroxy-2-octylpentanedioic acid 3-hydroxy-2-octyl-glutaric acid 23844018 PubChem C13H24O5 ROYIOVVKJBERGN-UHFFFAOYSA-N CCCCCCCCC(C(CC(=O)O)O)C(=O)O 695 0.807 779 809 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 3.93
(2-AMINOETHOXY)[(2R)-2-HYDROXY-3-(TETRADECANOYLOXY)PROPOXY]PHOSPHINIC ACID MSI2B Regular 9.702 426.2615 [M+H]+ 20 1.5 4798188 0.525 LysoPE(14:0/0:0) (2-aminoethoxy)[(2R)-2-hydroxy-3-(tetradecanoyloxy)propoxy]phosphinic acid HMDB0011500 HMDB C19H40NO7P RPXHXZNGZBHSMJ-GOSISDBHSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OCCN 653 0.734 899 993 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 6.63
(2-{[(2R)-2-(HEXADECANOYLOXY)-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 14.389 760.5831 [M+H]+ 20 0.463 6183909 0.984 PC(18:1(9Z)/16:0) (2-{[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0008100 HMDB C42H82NO8P RRVPPYNAZJRZFR-VYOBOKEXSA-N CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCC=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 559 0.934 975 976 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.32
(3AR,5S,5AS,8R,8AS,9AR)-8-HYDROXY-5,8A-DIMETHYL-1-METHYLENE-3A,4,5,5A,6,8,9,9A-OCTAHYDROAZULENO[6,5-B]FURAN-2,7-QUINONE MSI2B Regular 11.823 205.1223 [M+H-C2H4O2]+ 40 3.066 164578 0.571 (3Ar,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,8,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione (3aR,5S,5aS,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylene-3a,4,5,5a,6,8,9,9a-octahydroazuleno[6,5-b]furan-2,7-quinone 75368817 PubChem C15H20O4 RSIRJQBBTRXQHY-NPZCKLCXSA-N C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC(=O)[C@@H]3O)C)C(=C)C(=O)O2 455 0.69 749 856 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 5.51
(3E,6E,8E,12E)-11-HYDROXY-4,8,10,12-TETRAMETHYL-TETRADECA-3,6,8,12-TETRAENOIC ACID MSI2B Regular 0.945 159.1168 [M+H-C6H14O3]+ 40 2.449 5276744 0.961 (3E,6E,8E,12E)-11-Hydroxy-4,8,10,12-tetramethyltetradeca-3,6,8,12-tetraenoic acid (3E,6E,8E,12E)-11-hydroxy-4,8,10,12-tetramethyl-tetradeca-3,6,8,12-tetraenoic acid 129008978 PubChem C18H28O3 RSPXKHIGUUKIRP-JTDATLEMSA-N C/C=C(C)/C(C(C)/C=C(C)/C=C/C/C(=C/CC(=O)O)/C)O 933 0.856 959 962 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.99
(E)-N-[2-[3-(DIMETHYLAMINO)PROPYLTHIO]PHENYL]-3-PHENYL-ACRYLAMIDE MSI2B Regular 1.897 131.0491 [M+H-C11H18N2S]+ 20 0.916 5466404 0.75 Cinanserin (E)-N-[2-[3-(dimethylamino)propylthio]phenyl]-3-phenyl-acrylamide 5475158 PubChem C20H24N2OS RSUVYMGADVXGOU-BUHFOSPRSA-N CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2 225 0.717 863 991 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid amides Cinnamic acid amides 9.25
N-(4-CHLOROPHENYL)PYRROLIDINE-1-CARBOXAMIDE MSI2B Regular 0.893 98.0597 [M+H-C6H6ClN]+ 20 1.039 1454733 0.956 1-Pyrrolidinecarboxamide, N-(4-chlorophenyl)- N-(4-chlorophenyl)pyrrolidine-1-carboxamide 118853 PubChem C11H13ClN2O RTBUUFKTGZOHCA-UHFFFAOYSA-N C1CCN(C1)C(=O)NC2=CC=C(C=C2)Cl 574 0.813 949 999 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives N-phenylureas N-phenylureas 4.79
6-PHENYLTHIOMORPHOLIN-3-ONE MSI2B Regular 1.806 120.0807 [M+H-C2H2SO]+ 80 1.878 332317477 0.965 6-Phenylthiomorpholin-3-one 6-phenylthiomorpholin-3-one 20242416 PubChem C10H11NOS RTCSYBNOEYGSSX-UHFFFAOYSA-N C1C(SCC(=O)N1)C2=CC=CC=C2 929 0.872 961 964 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Thiazinanes Thiomorpholines Phenylthiomorpholines 3.71
4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDE MSI2B Regular 2.377 133.1006 [M+H-H2O]+ 20 1.688 648045 0.879 Perillyl aldehyde 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde HMDB0003647 HMDB C10H14O RUMOYJJNUMEFDD-UHFFFAOYSA-N [H]C(=O)C1=CCC(CC1)C(C)=C 773 0.814 918 974 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Menthane monoterpenoids 5.74
(2-AMINOETHOXY)[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID MSI2B Regular 11.285 468.3073 [M+H]+ 20 0.88 1985985 0.996 1-Heptadecanoylglycerophosphoethanolamine (2-aminoethoxy)[(2R)-3-(heptadecanoyloxy)-2-hydroxypropoxy]phosphinic acid HMDB0061691 HMDB C22H46NO7P RVNBVQKDPQVSOY-OAQYLSRUSA-N CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN 526 0.654 900 999 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 8.15
METHYL 9Z-TETRADECENOATE MSI2B Regular 11.362 241.2162 [M+H]+ 20 3.339 884302 1 Methyl 9Z-tetradecenoate Methyl 9Z-tetradecenoate LMFA07010493 LipidMaps C15H28O2 RWIPSJUSVXDVPB-SREVYHEPSA-N O=C(OC)CCCCCCC/C=CCCCC 929 0.871 922 959 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid methyl esters 9.35
10,11-DIHYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID MSI2B Regular 6.993 471.3452 [M+H-H2O]+ 20 3.702 4822589 0.896 Arjunolic acid 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid HMDB0034502 HMDB C30H48O5 RWNHLTKFBKYDOJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O 787 0.745 774 791 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 9.08
(3BETA,12BETA)-12,20-DIHYDROXYDAMMAR-24-EN-3-YL 2-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE MSI2B Regular 13.954 425.3771 [M+H-C12H24O12]+ 20 4.092 4661094 0.951 (20S)-ginsenoside Rg3 (3beta,12beta)-12,20-dihydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside CHEBI:67991 ChEBI C42H72O13 RWXIFXNRCLMQCD-JBVRGBGGSA-N [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C 880 0.875 899 932 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene saponins 7.64
(2R)-1-HYDROXY-3-(OCTADECANOYLOXY)PROPAN-2-YL (9Z)-OCTADEC-9-ENOATE MSI2B Regular 15.568 640.587 [M+NH4]+ 20 1.129 13019042 1 2-oleoyl-3-stearoyl-sn-glycerol (2R)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate CHEBI:75558 ChEBI C39H74O5 SAEPUUXWQQNLGN-XZRWTQCASA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCC=C/CCCCCCCC 718 0.847 878 896 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.93
(Z)-2-METHYLBUT-2-ENOIC ACID [(4R,6R)-6-ISOVALERYLOXY-11-KETO-3,3,7,9-TETRAMETHYL-4-TRICYCLO[5.4.0.02,8]UNDEC-9-ENYL] ESTER MSI2B Regular 2.481 215.1422 [M+H-C10H18O4]+ 20 3.27 684628 0.852 [(4R,6R)-3,3,7,9-Tetramethyl-6-(3-methylbutanoyloxy)-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] (Z)-2-methylbut-2-enoate (Z)-2-methylbut-2-enoic acid [(4R,6R)-6-isovaleryloxy-11-keto-3,3,7,9-tetramethyl-4-tricyclo[5.4.0.02,8]undec-9-enyl] ester 23928005 PubChem C25H36O5 SCDIIKOGQOUENK-FGRHQERASA-N C/C=C(/C)C(=O)O[C@@H]1C[C@H](C2(C3C(C2C(=O)C=C3C)C1(C)C)C)OC(=O)CC(C)C 639 0.671 729 855 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 9.74
3-[(1E,3E)-HEPTA-1,3-DIENYL]GLUTARIC ACID MSI2B Regular 2.141 191.1061 [M+H-2H2O]+ 20 1.969 12225923 0.883 3-[(1E,3E)-Hepta-1,3-dienyl]pentanedioic acid 3-[(1E,3E)-hepta-1,3-dienyl]glutaric acid 125416500 PubChem C12H18O4 SCFJYQRJWMNDSZ-YTXTXJHMSA-N CCC/C=C/C=C/C(CC(=O)O)CC(=O)O 886 0.905 935 945 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.56
PREGNANETRIOL MSI2B Regular 11.178 301.2523 [M+H-2H2O]+ 20 3.292 179174035 0.949 5beta-Pregnane-3alpha,17alpha,20alpha-triol Pregnanetriol CHEBI:34464 ChEBI C21H36O3 SCPADBBISMMJAW-UHHUKTEYSA-N C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 628 0.844 681 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 7.56
2-PHENYLACETIC ACID [(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-DIACETOXY-2'-KETO-3',6',6',14'-TETRAMETHYL-SPIRO[OXIRANE-2,10'-TRICYCLO[10.3.0.05,7]PENTADEC-3-ENE]-13'-YL] ESTER MSI2B Regular 5.405 315.1947 [M+H-C12H14O5]+ 20 3.85 1401960 0.649 Euphorbiasteroid 2-phenylacetic acid [(1'R,2R,3'Z,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetoxy-2'-keto-3',6',6',14'-tetramethyl-spiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] ester 101306826 PubChem C32H40O8 SDGDWRYYHQOQOJ-QBGQQMMYSA-N C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(C2=O)/C)CO4)OC(=O)C)OC(=O)C 475 0.676 647 786 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.71
3-HYDROXY-2,3-DIHYDRO-1H-PYRROLO[2,1-B]QUINAZOLIN-9-ONE MSI2B Regular 1.108 203.0815 [M+H]+ 40 1.988 1177760 0.922 VASICINONE 3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 10242 PubChem C11H10N2O2 SDIVYZXRQHWCKF-UHFFFAOYSA-N C1CN2C(=NC3=CC=CC=C3C2=O)C1O 333 0.699 670 688 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Quinazolines 3.55
(2E)-4-OXONON-2-ENAL MSI2B Regular 11.198 109.1008 [M+H-CH2O2]+ 20 2.05 579306 0.815 4-Oxo-2-nonenal (2E)-4-oxonon-2-enal HMDB0060285 HMDB C9H14O2 SEPPVOUBHWNCAW-FNORWQNLSA-N CCCCCC(=O)C=CC=O 713 0.796 840 915 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Medium-chain aldehydes 4.81
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE MSI2B Regular 2.226 105.0698 [M+H-C2H5N]+ 40 1.637 198435 0.967 2,3,4,5-Tetrahydro-1H-benzo[c]azepine 2,3,4,5-tetrahydro-1H-2-benzazepine 10464472 PubChem C10H13N SIQBPWRTJNBBER-UHFFFAOYSA-N C1CC2=CC=CC=C2CNC1 652 0.828 878 953 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Benzazepines Benzazepines 5.3
ETHYL N-ACETYL-L-TYROSINATE MSI2B Regular 0.913 136.0757 [M+H-C5H8O3]+ 40 2.246 6345722 0.988 ethyl N-acetyl-L-tyrosinate ethyl N-acetyl-L-tyrosinate CHEBI:28828 ChEBI C13H17NO4 SKAWDTAMLOJQNK-LBPRGKRZSA-N CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O 914 0.854 944 944 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Tyrosine and derivatives 3.95
(1Z,5E,9E)-5,8,8-TRIMETHYLCYCLOUNDECA-1,5,9-TRIENE-1-CARBOXYLIC ACID MSI2B Regular 2.9 235.169 [M+H]+ 20 3.464 466981 0.68 (1Z,5E,9E)-5,8,8-Trimethylcycloundeca-1,5,9-triene-1-carboxylic acid (1Z,5E,9E)-5,8,8-trimethylcycloundeca-1,5,9-triene-1-carboxylic acid 24011682 PubChem C15H22O2 SKLVDHKDDUKBHT-BNJDSQILSA-N C/C/1=CCC(/C=C/C/C(=C/CC1)/C(=O)O)(C)C 386 0.705 586 697 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.64
3,4-DIMETHOXYPHENOL MSI2B Regular 12.05 155.07 [M+H]+ 20 2.314 11268186 0.906 3,4-DIMETHOXYPHENOL 3,4-dimethoxyphenol 16251 PubChem C8H10O3 SMFFZOQLHYIRDA-UHFFFAOYSA-N COC1=C(C=C(C=C1)O)OC 532 0.674 684 715 NIST17 MSMS Organic compounds Benzenoids Phenols Methoxyphenols Methoxyphenols 3.7
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE MSI2B Regular 0.908 165.0543 [M+H-C4H11N]+ 20 1.521 23238727 0.972 (2S)-2-Azaniumyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (2S)-2-ammonio-3-(4-tert-butoxyphenyl)propionate 7408091 PubChem C13H19NO3 SNZIFNXFAFKRKT-NSHDSACASA-N CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)[O-])[NH3+] 976 0.909 984 994 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.57
(6E,10Z,14E)-2-KETO-6,14-DIMETHYL-3-METHYLENE-3A,4,5,8,9,12,13,15A-OCTAHYDROCYCLOTETRADECA[B]FURAN-10-CARBOXYLIC ACID MSI2B Regular 3.618 331.1894 [M+H]+ 20 3.934 2700794 0.686 MEGxp0_001487 (6E,10Z,14E)-2-keto-6,14-dimethyl-3-methylene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid 24011680 PubChem C20H26O4 SORYERHBQFTRIK-AMVXUGKJSA-N C/C/1=CCC/C(=C/CC/C(=C/C2C(CC1)C(=C)C(=O)O2)/C)/C(=O)O 644 0.761 734 910 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpene lactones 7.87
2,4,6-TRITERT-BUTYLBENZOIC ACID METHYL ESTER MSI2B Regular 3.965 249.1849 [M+H-C4H8]+ 40 3.353 573993 0.435 Methyl 2,4,6-tritert-butylbenzoate 2,4,6-tritert-butylbenzoic acid methyl ester 5059268 PubChem C20H32O2 SOUJZCHICOPBFR-UHFFFAOYSA-N CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)C(=O)OC)C(C)(C)C 645 0.65 763 892 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 9.72
8-[4,5-DIHYDROXY-6-METHYLOL-3-(3,4,5-TRIHYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL)OXY-TETRAHYDROPYRAN-2-YL]-7-HYDROXY-2-(4-HYDROXYPHENYL)-5-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-CHROMONE MSI2B Regular 2.897 433.1116 [M+H-C12H20O9]+ 20 3.166 557667 0.86 8-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 8-[4,5-dihydroxy-6-methylol-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-5-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-chromone 45360168 PubChem C33H40O19 SPWIYFDXMWFJMA-UHFFFAOYSA-N CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C4C(=C(C=C3O)OC5C(C(C(C(O5)CO)O)O)O)C(=O)C=C(O4)C6=CC=C(C=C6)O)CO)O)O)O)O)O 621 0.733 730 976 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glycosides 4.63
(2S,3R)-4-METHYLENE-5-OXO-2-PROPYL-3-OXOLANECARBOXYLIC ACID MSI2B Regular 1.465 185.0806 [M+H]+ 20 3.176 447290 0.609 (2S,3R)-4-methylene-5-oxo-2-propyl-3-oxolanecarboxylic acid CHEBI:125615 ChEBI C9H12O4 SRQUTZJZABSZRQ-NKWVEPMBSA-N CCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O 616 0.719 675 973 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 2.75
(2-{[(2R)-3-(HEPTADECANOYLOXY)-2-HYDROXYPROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 11.352 510.3554 [M+H]+ 40 1.703 6955602 0.991 LysoPC(17:0) (2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium HMDB0012108 HMDB C25H52NO7P SRRQPVVYXBTRQK-XMMPIXPASA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 964 0.794 977 992 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 9.54
[2-[(E)-BUT-2-ENOYL]OXY-3-CETYLOXY-PROPYL] 2-(TRIMETHYLAMMONIO)ETHYL PHOSPHATE MSI2B Regular 11.941 550.3864 [M+H]+ 40 2.174 412411 1 Butenoyl PAF [2-[(E)-but-2-enoyl]oxy-3-cetyloxy-propyl] 2-(trimethylammonio)ethyl phosphate 45138381 PubChem C28H56NO7P SRZBVCCSIMMDOV-QPSGOUHRSA-N CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)/C=C/C 680 0.683 848 949 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-alkyl,2-acylglycero-3-phosphocholines 10.67
(2E)-DODEC-2-ENAL MSI2B Regular 7.209 183.1743 [M+H]+ 20 1.862 9427635 0.975 2-Dodecenal (2E)-dodec-2-enal HMDB0031020 HMDB C12H22O SSNZFFBDIMUILS-ZHACJKMWSA-N CCCCCCCCCC=CC=O 945 0.855 953 971 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Medium-chain aldehydes 8.65
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL MSI2B Regular 11.55 221.1896 [M+H-H2O]+ 20 3.008 659303 0.67 Jaeschkeanadiol (1R,3aR,8S,8aS)-1-isopropyl-3a,6-dimethyl-2,3,4,7,8,8a-hexahydroazulene-1,8-diol 10125228 PubChem C15H26O2 SUAPQGLGNKUSLY-LJISPDSOSA-N CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)O)(C(C)C)O)C 822 0.89 862 940 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 7.01
1-(9Z-PENTADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 5.938 480.3066 [M+H]+ 20 0.935 3262509 0.882 PC(15:1(9Z)/0:0) 1-(9Z-pentadecenoyl)-glycero-3-phosphocholine LMGP01050125 LipidMaps C23H46NO7P SUCJIOBGMPMVBJ-MZMPXXGTSA-N [C@](COC(=O)CCCCCCC/C=CCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 483 0.757 762 788 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 8.72
(6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-METHOXY-6,6,9-TRIMETHYL-6A,7,10,10A-TETRAHYDROBENZO[C]CHROMENE MSI2B Regular 7.212 385.3105 [M+H]+ 40 3.376 794619 0.854 L-759,633 (6aR,10aR)-3-(1,1-dimethylheptyl)-1-methoxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene 5311215 PubChem C26H40O2 SUFMHSFGODDLKI-NHCUHLMSSA-N CCCCCCC(C)(C)C1=CC2=C([C@@H]3CC(=CC[C@H]3C(O2)(C)C)C)C(=C1)OC 473 0.71 669 791 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans 2,2-dimethyl-1-benzopyrans 11.23
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z)-OCTADECA-9,12-DIENOATE MSI2B Regular 14.697 610.54 [M+NH4]+ 20 1.698 27030515 0.983 DG(16:0/18:2(9Z,12Z)/0:0) (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate HMDB0007103 HMDB C37H68O5 SVXWJFFKLMLOHO-YAIZGCQRSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 723 0.784 904 975 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.89
2-[(2-HYDROXY-3-METHYL-BUTANOYL)AMINO]-4-METHYL-VALERIC ACID MSI2B Regular 1.33 232.1538 [M+H]+ 20 2.012 15663700 0.949 2-[(2-Hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid 2-[(2-hydroxy-3-methyl-butanoyl)amino]-4-methyl-valeric acid 51136333 PubChem C11H21NO4 SWEPQJJUAVEABL-UHFFFAOYSA-N CC(C)CC(C(=O)O)NC(=O)C(C(C)C)O 493 0.706 715 953 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.46
(2S,3S,4S,5R,6S)-6-[2-[1-[[[(1R)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETYL]OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID MSI2B Regular 9.457 586.2166 [M+H-C6H8O6]+ 20 1.734 16410614 0.987 Montelukast acyl-b-D-glucuronide (2S,3S,4S,5R,6S)-6-[2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid 11061671 PubChem C41H44ClNO9S SXJRVQZUUOADNS-IIHPLMAZSA-N CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O 977 0.909 987 987 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids NA Linear 1,3-diarylpropanoids 8.06
2-(2-METHYLIMIDAZOL-1-YL)PROPAN-1-OL MSI2B Regular 1.009 123.0911 [M+H-H2O]+ 40 2.806 484427 0.81 2-(2-Methyl-1H-imidazol-1-YL)-1-propanol 2-(2-methylimidazol-1-yl)propan-1-ol 109508 PubChem C7H12N2O SZDCMPPNMYJCAC-UHFFFAOYSA-N CC1=NC=CN1C(C)CO 567 0.769 738 891 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Substituted imidazoles 2.53
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID MSI2B Regular 3.911 249.184 [M+H-C6H6INO2S]+ 20 3.281 6786347 0.97 I-SAP (Z)-7-[(1S,2S,3S,5R)-3-[(4-iodophenyl)sulfonylamino]-6,6-dimethyl-norpinan-2-yl]hept-5-enoic acid 5312147 PubChem C22H30INO4S SZNMERGTFJHNSM-JAWYFFTGSA-N CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NS(=O)(=O)C3=CC=C(C=C3)I)C/C=CCCCC(=O)O)C 805 0.831 828 903 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 7.68
(2E)-4-HYDROPEROXYNON-2-ENAL MSI2B Regular 10.411 109.1008 [M+H-CH4O3]+ 20 2.131 323427 0.835 4-Hydroperoxy-2-nonenal (2E)-4-hydroperoxynon-2-enal HMDB0060287 HMDB C9H16O3 TVNYLRYVAZWBEH-FNORWQNLSA-N CCCCCC(OO)C=CC=O 477 0.782 714 868 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Medium-chain aldehydes 4.74
[(3AR,5R,5AS,6S,8R,8AS,9S,9AS)-8,9-DIHYDROXY-5,8A-DIMETHYL-1-METHYLENE-2-OXO-4,5,5A,6,7,8,9,9A-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-6-YL] ACETATE MSI2B Regular 1.829 265.1436 [M+H-C2H4O2]+ 40 3.442 658719 0.777 chamissonolide [(3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate 10019140 PubChem C17H24O6 TVXMVPIXPQJTJQ-ZBUGIYPBSA-N C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@H]3O)OC(=O)C)C)O)C(=C)C(=O)O2 675 0.766 773 908 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 4.86
(3-METHOXYPHENYL)-(4-PIPERIDYL)AMINE MSI2B Regular 2.5 207.1487 [M+H]+ 20 1.216 6506074 0.989 N-(3-methoxyphenyl)piperidin-4-amine (3-methoxyphenyl)-(4-piperidyl)amine 7148673 PubChem C12H18N2O TWBBGXRQAIQTFK-UHFFFAOYSA-N COC1=CC=CC(=C1)NC2CCNCC2 324 0.653 484 606 NIST17 MSMS Organic compounds Benzenoids Phenol ethers Aminophenyl ethers Aminophenyl ethers 4.88
GLUCOSAN MSI2B Regular 3.961 145.0493 [M+H-H2O]+ 20 2.529 754866 0.877 Levoglucosan (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol Glucosan HMDB0000640 HMDB C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O 649 0.776 798 886 NIST17 MSMS Organic compounds Organoheterocyclic compounds Oxepanes NA Oxepanes 1
EVODIAMINE MSI2B Regular 5.723 171.0917 [M+H-C8H7ON]+ 40 3.268 997374 0.866 LSM-6483 Evodiamine CHEBI:95196 ChEBI C19H17N3O TXDUTHBFYKGSAH-UHFFFAOYSA-N CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 916 0.923 927 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Pyridoindoles Beta carbolines 6.98
PINOLIDOXIN MSI2B Regular 1.907 209.1165 [M+H-C6H10O3]+ 20 2.792 3690850 0.973 Pinolidoxin (2E,4E)-hexa-2,4-dienoic acid [(5E)-3,4-dihydroxy-10-keto-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] ester Pinolidoxin 5281169 PubChem C18H26O6 TXPRZPDVUZCNLB-YECGNMMBSA-N CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O 661 0.754 795 812 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Oxocins Oxocins 6.27
5-HYDROXYADAMANTAN-2-ONE MSI2B Regular 2.121 131.0854 [M+H-2H2O]+ 40 1.94 3690837 0.957 idramantone 5-hydroxyadamantan-2-one CHEBI:48581 ChEBI C10H14O2 TZBDEVBNMSLVKT-UHFFFAOYSA-N OC12CC3CC(C1)C(=O)C(C3)C2 953 0.869 974 982 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Adamantanones 3.6
6,7,8,3',4'-PENTAMETHOXYISOFLAVANQUINONE MSI2B Regular 3.658 197.0809 [M+H-C10H10O4]+ 40 2.734 299748 0.796 Abruquinone B 6,7,8,3',4'-Pentamethoxyisoflavanquinone LMPK12080057 LipidMaps C20H22O8 TZOHVRDKXUMVIU-UHFFFAOYSA-N C1(=C(C2=C(C=C1OC)CC(CO2)C=3C(C(=C(C(C3)=O)OC)OC)=O)OC)OC 486 0.678 755 814 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavanquinones Isoflavanquinones 6.44
4-KETO-1H-QUINOLINE-2-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 2 190.0498 [M+H-C2H4]+ 40 1.033 30834958 0.974 ethyl 4-hydroxyquinoline-2-carboxylate 4-keto-1H-quinoline-2-carboxylic acid ethyl ester 282844 PubChem C12H11NO3 UACLREXZGKWWIC-UHFFFAOYSA-N CCOC(=O)C1=CC(=O)C2=CC=CC=C2N1 831 0.772 969 980 NIST17 MSMS Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Hydroquinolones 4.41
8-ACETAMIDO-7-KETO-2-METHYL-PELARGONIC ACID MSI2B Regular 4.695 226.1438 [M+H-H2O]+ 40 2.45 11598612 0.972 8-Acetamido-2-methyl-7-oxononanoic acid 8-acetamido-7-keto-2-methyl-pelargonic acid 45359444 PubChem C12H21NO4 UALLEVOGEQZKSX-UHFFFAOYSA-N CC(CCCCC(=O)C(C)NC(=O)C)C(=O)O 607 0.763 758 802 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Medium-chain fatty acids 3.34
RIMANTADINE MSI2B Regular 8.755 163.1481 [M+H-NH3]+ 40 2.653 530282 0.908 Rimantadine 1-(adamantan-1-yl)ethan-1-amine Rimantadine HMDB0014621 HMDB C12H21N UBCHPRBFMUDMNC-UHFFFAOYSA-N CC(N)C12CC3CC(CC(C3)C1)C2 671 0.669 828 933 NIST20 HighRes MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Monoalkylamines 6.67
8-BROMOCAPRYLIC ACID ETHYL ESTER MSI2B Regular 2.165 143.1066 [M+H-C2H5Br]+ 20 2.716 348957 0.664 Ethyl 8-bromooctanoate 8-bromocaprylic acid ethyl ester 264813 PubChem C10H19BrO2 UBTQVPMVWAEGAC-UHFFFAOYSA-N CCOC(=O)CCCCCCCBr 669 0.728 750 983 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 6.68
2-[1-[[[(1S)-1-[3-[(E)-2-(7-CHLORO-2-QUINOLYL)VINYL]PHENYL]-3-[2-(1-HYDROXY-1-METHYL-ETHYL)PHENYL]PROPYL]THIO]METHYL]CYCLOPROPYL]ACETIC ACID MSI2B Regular 8.894 586.2175 [M+H]+ 20 1.047 2350594 0.862 UNII-H28ST60VMZ 2-[1-[[[(1S)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid 6540473 PubChem C35H36ClNO3S UCHDWCPVSPXUMX-OYLFJNDKSA-N CC(C)(C1=CC=CC=C1CC[C@@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O 735 0.726 899 915 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids NA Linear 1,3-diarylpropanoids 9.9
(9Z,12Z,14E)-16-KETOOCTADECA-9,12,14-TRIENOIC ACID MSI2B Regular 4.519 275.1998 [M+H-H2O]+ 20 3.709 1551941 0.876 (9Z,12Z,14E)-16-Oxooctadeca-9,12,14-trienoic acid (9Z,12Z,14E)-16-ketooctadeca-9,12,14-trienoic acid 129602189 PubChem C18H28O3 UDNFCQRCBRMBQF-CGLYFWTESA-N CCC(=O)/C=C/C=CC/C=CCCCCCCCC(=O)O 854 0.908 881 928 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 8.74
CER(D18:0/14:0) MSI2B Regular 13.858 512.5039 [M+H]+ 20 2.201 477611 1 Cer(d18:0/14:0) N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetradecanamide Cer(d18:0/14:0) HMDB0011759 HMDB C32H65NO3 UDTSZXVRDXQARY-IOWSJCHKSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC 281 0.663 708 827 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.52
(Z)-7-[(2S)-2-[(E)-3-HYDROXY-3-METHYL-OCT-1-ENYL]-5-KETO-CYCLOPENT-3-EN-1-YL]HEPT-5-ENOIC ACID MSI2B Regular 6.35 331.227 [M+H-H2O]+ 40 3.694 1435502 0.902 15(R)-Methylprostaglandin A2 (Z)-7-[(2S)-2-[(E)-3-hydroxy-3-methyl-oct-1-enyl]-5-keto-cyclopent-3-en-1-yl]hept-5-enoic acid 91746436 PubChem C21H32O4 UEBXYYKXJUBAJX-JGBOPYMCSA-N CCCCCC(C)(/C=C/[C@H]1C=CC(=O)C1C/C=CCCCC(=O)O)O 891 0.86 912 953 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 8.12
(3R)-3-[(3-HYDROXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE MSI2B Regular 0.918 248.1493 [M+H]+ 40 1.392 2623767 0.909 (R)-3-hydroxybutyrylcarnitine (3R)-3-[(3-hydroxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate HMDB0062735 HMDB C11H21NO5 UEFRDQSMQXDWTO-YGPZHTELSA-N [H]C(C)(O)CC(=O)O[C@]([H])(CC([O-])=O)C[N+](C)(C)C 614 0.724 914 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 2.69
2-AMINO-3-[4-HYDROXY-3-(3-METHYLBUT-2-ENYL)PHENYL]PROPIONIC ACID MSI2B Regular 2.181 194.0812 [M+H-C4H8]+ 40 2.322 398674 0.651 2-Amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid 2-amino-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propionic acid 23760112 PubChem C14H19NO3 UFFPHPAGEHMRFF-UHFFFAOYSA-N CC(=CCC1=C(C=CC(=C1)CC(C(=O)O)N)O)C 423 0.681 789 852 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 3.92
1-(3-MERCAPTOPROPANOYL)-6-METHYL-PIPECOLINIC ACID MSI2B Regular 1.365 144.1016 [M+H-C3H4SO]+ 20 0.864 7670908 0.909 1-(3-Mercaptopropanoyl)-6-methylpiperidine-2-carboxylic acid 1-(3-mercaptopropanoyl)-6-methyl-pipecolinic acid 2834684 PubChem C10H17NO3S UHIOKYGCFGNNCU-UHFFFAOYSA-N CC1CCCC(N1C(=O)CCS)C(=O)O 577 0.819 965 995 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 2.79
(2S)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE MSI2B Regular 14.411 608.5251 [M+NH4]+ 20 2.171 8072154 0.972 DG(16:0/18:3(9Z,12Z,15Z)/0:0) (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate HMDB0007105 HMDB C37H66O5 UHPKYXAUVQOHQL-DSZXWZEOSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CC=C/CC 734 0.757 852 994 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 12.89
SL 17:0;O/15:0 MSI2B Regular 12.924 576.4648 [M+H]+ 20 1.018 2520805 1 SL 17:0;O/15:0 MDLB:0434121 MS-DIAL LipidBlast C32H65NO5S UKMIIUCRKZTPIG-UHFFFAOYNA-N CCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCCCCCC 836 0.959 895 895 LipidBlast-Pos Organic compounds Organic acids and derivatives Organic sulfonic acids and derivatives Organosulfonic acids and derivatives Organosulfonic acids 10.94
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE MSI2B Regular 1.97 100.0756 [M+H-C5H8O2]+ 80 1.839 10404392 0.964 N-(tert-butoxycarbonyl)piperidin-2-one tert-butyl 2-oxopiperidine-1-carboxylate CHEBI:59556 ChEBI C10H17NO3 ULMHMJAEGZPQRY-UHFFFAOYSA-N CC(C)(C)OC(=O)N1CCCCC1=O 410 0.718 754 907 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidinecarboxylic acids and derivatives Piperidinecarboxylic acids 4.38
PC 10:0_24:3 MSI2B Regular 13.937 756.5501 [M+H]+ 20 0.443 4810863 0.956 PC 10:0_24:3 MDLB:0345726 MS-DIAL LipidBlast C42H78NO8P ULNYCKAKGGCTDD-JRQMLGJJNA-N CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=C/CC=C/CC=C/CCCCCCC 414 0.792 912 913 LipidBlast-Pos NA NA NA NA NA 12.29
ACETIC ACID [(3S,4AR,6AR,6BS,8AR,12AR,14AR,14BR)-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL] ESTER MSI2B Regular 14.066 409.383 [M+H-C2H4O2]+ 20 3.685 482111 0.734 beta-Amyrin acetate acetic acid [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] ester 92156 PubChem C32H52O2 UMRPOGLIBDXFNK-ZYGITSNFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C 799 0.856 854 929 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.1
3-HYDROXY-5-KETO-5-METHOXY-3-METHYL-VALERIC ACID MSI2B Regular 12.331 141.054 [M+H-2H2O]+ 20 2.402 437835 0.989 3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoic acid 3-hydroxy-5-keto-5-methoxy-3-methyl-valeric acid 13180752 PubChem C7H12O5 UNHGPASVFNKZNR-UHFFFAOYSA-N CC(CC(=O)O)(CC(=O)OC)O 790 0.839 840 950 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids 1.46
4-[(1E,3E)-HEPTA-1,3-DIENYL]-3-METHYLOL-CYCLOHEXANE-1,2-DIOL MSI2B Regular 11.143 205.1581 [M+H-2H2O]+ 20 3.199 644264 0.789 4-[(1E,3E)-Hepta-1,3-dienyl]-3-(hydroxymethyl)cyclohexane-1,2-diol 4-[(1E,3E)-hepta-1,3-dienyl]-3-methylol-cyclohexane-1,2-diol 45359494 PubChem C14H24O3 UOYPTGKFAQWZSS-YTXTXJHMSA-N CCC/C=C/C=C/C1CCC(C(C1CO)O)O 661 0.725 737 802 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Secondary alcohols 5.57
7ALPHA,12ALPHA-DIHYDROXYCHOLEST-4-EN-3-ONE MSI2B Regular 12.859 399.3251 [M+H-H2O]+ 20 3.973 2413483 0.909 7alpha,12alpha-Dihydroxycholest-4-en-3-one LMST04030114 LipidMaps C27H44O3 UQPYXHJTHPHOMM-NIBOIBLTSA-N C1CC(C=C2C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CCCC(C)C)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)=O 679 0.707 781 818 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 10.21
2,4-DIHYDROXY-3,6-DIMETHYL-BENZOIC ACID METHYL ESTER MSI2B Regular 14.568 197.0809 [M+H]+ 40 2.717 443940 0.978 Methyl 2,4-dihydroxy-3,6-dimethylbenzoate 2,4-dihydroxy-3,6-dimethyl-benzoic acid methyl ester 78435 PubChem C10H12O4 UUQHKWMIDYRWHH-UHFFFAOYSA-N CC1=CC(=C(C(=C1C(=O)OC)O)C)O 401 0.773 567 810 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 3.19
2-[4-(3-AMINO-2-HYDROXYPROPOXY)PHENYL]ACETAMIDE MSI2B Regular 3.685 225.1237 [M+H]+ 20 2.516 932405 1 atenolol-desisopropyl 2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide CHEBI:83530 ChEBI C11H16N2O3 UWMXVJVTKRSOPW-UHFFFAOYSA-N NCC(O)COc1ccc(CC(N)=O)cc1 855 0.879 906 933 MONA Organic compounds Benzenoids Benzene and substituted derivatives Phenylacetamides Phenylacetamides 2.26
[(1S,2S,4S,5S,6R,10S)-2-(HYDROXYMETHYL)-10-[(2S,3R,4S,5S,6R)-6-(HYDROXYMETHYL)-3,4,5-TRIS(OXIDANYL)OXAN-2-YL]OXY-3,9-DIOXATRICYCLO[4.4.0.02,4]DEC-7-EN-5-YL] 4-OXIDANYLBENZOATE MSI2B Regular 4.277 285.0758 [M+H-C6H14O7]+ 40 3.46 385598 0.695 Catalposide [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-oxidanylbenzoate 93039 PubChem C22H26O12 UXSACQOOWZMGSE-RWORTQBESA-N C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O 404 0.654 668 795 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glycosyl compounds 2.93
2-(2-ACETYL-3-HYDROXY-5-METHOXY-PHENYL)ACETIC ACID MSI2B Regular 0.887 225.0753 [M+H]+ 20 2.087 2856087 0.739 2-(2-Acetyl-3-hydroxy-5-methoxyphenyl)acetic acid 2-(2-acetyl-3-hydroxy-5-methoxy-phenyl)acetic acid 16745395 PubChem C11H12O5 UYUOIPIOTPMHKV-UHFFFAOYSA-N CC(=O)C1=C(C=C(C=C1O)OC)CC(=O)O 427 0.654 768 857 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 2.78
(2S)-2-AMINO-5-ETHANIMIDAMIDOPENTANOIC ACID MSI2B Regular 14.119 116.0702 [M+H-C2H6N2]+ 20 0.434 20001000 0.901 N5-Iminoethyl-L-Ornithine (2S)-2-amino-5-ethanimidamidopentanoic acid DB03305 DrugBank C7H15N3O2 UYZFAUAYFLEHRC-LURJTMIESA-N [H][C@](N)(CCCNC(C)=N)C(O)=O 233 0.98 977 999 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 1.15
4-HYDROXY LAURIC ACID MSI2B Regular 8.732 199.1692 [M+H-H2O]+ 20 3.036 6938872 0.772 4-hydroxy lauric acid 4-hydroxy-dodecanoic acid 4-hydroxy lauric acid LMFA01050038 LipidMaps C12H24O3 UZNDHCZORMBARB-UHFFFAOYSA-N C(CC(O)=O)C(CCCCCCCC)O 939 0.913 953 970 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives 5.5
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID MSI2B Regular 1.896 237.1479 [M+H-H2O]+ 20 3.795 1170357 0.844 (?)-trans-C75 (2S,3R)-5-keto-4-methylene-2-octyl-tetrahydrofuran-3-carboxylic acid 6482234 PubChem C14H22O4 VCWLZDVWHQVAJU-NWDGAFQWSA-N CCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O 592 0.739 712 808 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 5.67
(1R,2S,6S,7R,8R)-4,4-DIMETHYL-3,5,10,11-TETRAOXATRICYCLO[6.2.1.02,6]UNDECAN-7-OL MSI2B Regular 1.007 127.0384 [M+H-C3H8O2]+ 20 2.603 454170 0.663 1,6-Anhydro-2,3-O-isopropylidene-beta-D-mannopyranose (1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol 10998061 PubChem C9H14O5 VEESJHGZLRXGHP-QQGCVABSSA-N CC1(O[C@H]2[C@@H]([C@H]3CO[C@@H]([C@H]2O1)O3)O)C 607 0.674 700 926 NIST17 MSMS Organic compounds Organoheterocyclic compounds Dioxolopyrans NA Dioxolopyrans 2.58
4-(ACETYLOXY)-3,5-DIMETHOXYBENZOIC ACID MSI2B Regular 0.872 181.0495 [M+H-C2H4O2]+ 40 2.937 285452 0.933 syringic acid acetate 4-(acetyloxy)-3,5-dimethoxybenzoic acid CHEBI:86946 ChEBI C11H12O6 VEJHIZHVFWVWRQ-UHFFFAOYSA-N COc1cc(cc(OC)c1OC(C)=O)C(O)=O 659 0.78 801 835 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Gallic acid and derivatives 2.94
2-AMINO-1-(2,5-DIMETHOXYPHENYL)ETHAN-1-OL MSI2B Regular 1.603 180.1018 [M+H-H2O]+ 80 3.631 13413280 0.971 Desglymidodrine 2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol HMDB0060558 HMDB C10H15NO3 VFRCNXKYZVQYLX-UHFFFAOYSA-N COC1=CC(C(O)CN)=C(OC)C=C1 607 0.664 673 784 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Methoxybenzenes Dimethoxybenzenes 3.1
3-(2,5-DIMETHYLPYRROL-1-YL)-4-HYDROXY-BENZOIC ACID MSI2B Regular 2.751 232.0967 [M+H]+ 80 3.575 10274329 0.935 3-(2,5-Dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid 3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-benzoic acid 776830 PubChem C13H13NO3 VGMWQYFVGDAXSK-UHFFFAOYSA-N CC1=CC=C(N1C2=C(C=CC(=C2)C(=O)O)O)C 559 0.656 688 766 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Phenylpyrroles 4.44
LPC(O-16:0) MSI2B Regular 11.392 482.3595 [M+H]+ 20 0.895 25411481 0.995 PC(O-16:0/0:0) 1-hexadecyl-sn-glycero-3-phosphocholine LPC(O-16:0) LMGP01060010 LipidMaps C24H52NO6P VLBPIWYTPAXCFJ-XMMPIXPASA-N [C@](COCCCCCCCCCCCCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O 927 0.968 997 998 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Monoalkylglycerophosphocholines 9.53
(2E,4E,8Z,10Z)-N-ISOBUTYLDODECA-2,4,8,10-TETRAENAMIDE MSI2B Regular 11.51 149.1319 [M+H-C5H9NO]+ 20 2.806 988652 0.64 UNII-89G464XVIL (2E,4E,8Z,10Z)-N-isobutyldodeca-2,4,8,10-tetraenamide 11413953 PubChem C16H25NO VLGRWXYRKYWRPX-VSRLVKTQSA-N C/C=CC=C/CC/C=C/C=C/C(=O)NCC(C)C 808 0.866 835 948 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty amides N-acyl amines 8.87
(2R)-2-[(1S)-1-HYDROXYETHYL]-4-[(2S,3S)-3-METHYLOXIRAN-2-YL]-2H-FURAN-5-ONE MSI2B Regular 0.509 167.07 [M+H-H2O]+ 20 1.886 6031146 0.845 Asperlactone (2R)-2-[(1S)-1-hydroxyethyl]-4-[(2S,3S)-3-methyloxiran-2-yl]-2H-furan-5-one 156698 PubChem C9H12O4 VMLNPJDEXLLCQG-DGCAKLBHSA-N C[C@H]1[C@@H](O1)C2=C[C@@H](OC2=O)[C@H](C)O 599 0.753 687 703 NIST17 MSMS Organic compounds Organoheterocyclic compounds Dihydrofurans Furanones Butenolides 2.8
(2E)-TRIDEC-2-ENAL MSI2B Regular 11.263 179.1794 [M+H-H2O]+ 20 2.6 648202 0.633 2-Tridecenal (2E)-tridec-2-enal HMDB0037275 HMDB C13H24O VMUNAKQXJLHODT-VAWYXSNFSA-N CCCCCCCCCCC=CC=O 605 0.677 726 917 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty aldehydes Fatty aldehydes 8.84
2-METHYL-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE MSI2B Regular 4.525 134.0963 [M+H-C2H5N]+ 40 2.859 1534466 0.964 CHEMBL160034 2-methyl-3-(1-methylpyrrolidin-2-yl)pyridine 4456138 PubChem C11H16N2 VNCAJINVSUVLQL-UHFFFAOYSA-N CC1=C(C=CC=N1)C2CCCN2C 829 0.804 875 878 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines 5.57
(1S,4R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTANE-2,3-DIONE MSI2B Regular 7.841 149.096 [M+H-H2O]+ 40 2.359 2741841 0.86 (1S)-bornane-2,3-dione (1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione LMPR0102120033 LipidMaps C10H14O2 VNQXSTWCDUXYEZ-QUBYGPBYSA-N [C@H]12C([C@](C)(CC1)C(C2=O)=O)(C)C 882 0.855 931 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 4.37
CER(D18:1/18:0) MSI2B Regular 14.437 566.5513 [M+H]+ 20 2.575 1028578 0.924 Ceramide (d18:1/18:0) N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide Cer(d18:1/18:0) HMDB0004950 HMDB C36H71NO3 VODZWWMEJITOND-NXCSZAMKSA-N CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)C=CCCCCCCCCCCCCC 587 0.681 733 938 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Long-chain ceramides 12.44
(2Z)-4-KETO-3-METHOXY-5-METHYL-HEXA-2,5-DIENOIC ACID MSI2B Regular 0.631 171.0648 [M+H]+ 20 2.822 827288 0.706 penicillic acid (2Z)-4-keto-3-methoxy-5-methyl-hexa-2,5-dienoic acid 1268111 PubChem C8H10O4 VOUGEZYPVGAPBB-XQRVVYSFSA-N CC(=C)C(=O)/C(=C/C(=O)O)/OC 217 0.705 447 746 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 2.03
6-(1,2-DIHYDROXY-2-METHYL-PROPYL)-9,10-DIHYDROXY-1,2,8,14,18,18-HEXAMETHYL-5-OXAPENTACYCLO[11.8.0.02,10.04,9.014,19]HENEICOSAN-17-ONE MSI2B Regular 5.803 489.3562 [M-H2O+H]+ 20 4.697 2481165 0.494 6-(1,2-Dihydroxy-2-methylpropyl)-9,10-dihydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-one 6-(1,2-dihydroxy-2-methyl-propyl)-9,10-dihydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]heneicosan-17-one 75411998 PubChem C30H50O6 VQHYUBJDKHMCEY-UHFFFAOYSA-N CC1CC(OC2C1(C3(CCC4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)O)C(C(C)(C)O)O 417 0.709 635 792 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 8.46
13,14-DIHYDRO-15-KETO-PGD2 MSI2B Regular 5.144 353.2317 [M+H]+ 40 3.54 399115 0.685 13,14-Dihydro-15-keto-PGD2 (5Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid 13,14-dihydro-15-keto-PGD2 HMDB0060042 HMDB C20H32O5 VSRXYLYXIXYEST-KZTWKYQFSA-N CCCCCC(=O)CC[C@@H]1[C@@H](CC=C/CCCC(O)=O)[C@@H](O)CC1=O 757 0.745 822 930 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.17
TRIMETHYL(2-{[(2R)-3-[(9Z)-OCTADEC-9-ENOYLOXY]-2-[(6Z,9Z,12Z,15Z)-OCTADECA-6,9,12,15-TETRAENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)AZANIUM MSI2B Regular 13.893 780.5529 [M+H]+ 20 1.483 2196623 0.951 PC(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)) trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)azanium HMDB0008108 HMDB C44H78NO8P VTBLOCMXAXXMCO-ITFWVWPTSA-N CCCCCCCCC=C/CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC=C/CC=C/CC=C/CC=C/CC 246 0.706 791 872 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.24
BUFOTENIN MSI2B Regular 3.419 205.1333 [M+H]+ 20 1.073 1294656 0.973 Bufotenin 3-[2-(dimethylamino)ethyl]-1H-indol-5-ol Bufotenin HMDB0041842 HMDB C12H16N2O VTTONGPRPXSUTJ-UHFFFAOYSA-N CN(C)CCC1=CNC2=C1C=C(O)C=C2 466 0.764 964 999 NIST17 MSMS Organic compounds Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Serotonins 5
(Z)-6-[(2R,3S)-3-[[(4-CHLORO-2-METHYLPHENYL)SULFONYLAMINO]METHYL]-2-BICYCLO[2.2.2]OCTANYL]-5-HEXENOIC ACID MSI2B Regular 5.906 235.1686 [M+H-C7H8ClNO2S]+ 20 3.529 983773 0.842 ONO-8711 (Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]-5-hexenoic acid 9824507 PubChem C22H30ClNO4S VVEXPDRCGCQELD-CFDZEDGGSA-N CC1=C(C=CC(=C1)Cl)S(=O)(=O)NC[C@@H]2[C@H](C3CCC2CC3)/C=CCCCC(=O)O 860 0.887 890 936 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides 7.07
CAR(6:0) MSI2B Regular 3.205 260.1856 [M+H]+ 40 1.112 1879922 0.945 L-Hexanoylcarnitine (3R)-3-(hexanoyloxy)-4-(trimethylazaniumyl)butanoate CAR(6:0) HMDB0000756 HMDB C13H25NO4 VVPRQWTYSNDTEA-LLVKDONJSA-N CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C 617 0.738 926 965 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines 4.47
(4AR,6S,7R,8R,8AS)-6-METHOXY-2-PHENYL-4,4A,6,7,8,8A-HEXAHYDROPYRANO[3,2-D][1,3]DIOXINE-7,8-DIOL MSI2B Regular 1.349 127.0386 [M+H-C8H12O3]+ 20 2.179 612267 0.534 (4Ar,6S,7R,8R,8aS)-6-Methoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol 11822086 PubChem C14H18O6 VVSWDMJYIDBTMV-BTZLDLHRSA-N CO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O)O 548 0.789 675 920 NIST17 MSMS Organic compounds Organoheterocyclic compounds Pyranodioxins NA Pyranodioxins 3.61
{2-[4-(2-BUTYL-1-BENZOFURAN-3-CARBONYL)-2,6-DIIODOPHENOXY]ETHYL}(ETHYL)AMINE MSI2B Regular 11.615 617.9977 [M+H]+ 20 0.923 4101820 1 N-desethylamiodarone {2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl}(ethyl)amine HMDB0060528 HMDB C23H25I2NO3 VXOKDLACQICQFA-UHFFFAOYSA-N CCCCC1=C(C(=O)C2=CC(I)=C(OCCNCC)C(I)=C2)C2=CC=CC=C2O1 372 0.877 947 947 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl-phenylketones 10.12
6-HYDROXY-3-ISOPROPENYL-5-METHYL-4A-METHYLOL-3,4,5,6,7,8-HEXAHYDRONAPHTHALEN-2-ONE MSI2B Regular 2.59 251.1636 [M+H]+ 20 3.82 572281 0.805 6-Hydroxy-4a-(hydroxymethyl)-5-methyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 6-hydroxy-3-isopropenyl-5-methyl-4a-methylol-3,4,5,6,7,8-hexahydronaphthalen-2-one 60208893 PubChem C15H22O3 VXPARNCTMSWSHF-UHFFFAOYSA-N CC1C(CCC2=CC(=O)C(CC12CO)C(=C)C)O 544 0.704 672 793 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids 5.64
15-KETO-PGE1 MSI2B Regular 3.855 353.2321 [M+H]+ 20 4.16 883070 0.77 (13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid 7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]heptanoic acid 15-keto-PGE1 HMDB0001320 HMDB C20H32O5 VXPBDCBTMSKCKZ-XQHNHVHJSA-N CCCCCC(=O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O 500 0.747 659 782 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.52
LPC(14:0) MSI2B Regular 9.783 468.3087 [M+H]+ 40 1.742 3416357 0.987 LysoPC(14:0/0:0) (2-{[(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium LPC(14:0) HMDB0010379 HMDB C22H46NO7P VXUOFDJKYGDUJI-OAQYLSRUSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 981 0.804 986 994 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 8.44
1-(9Z-HEPTADECENOYL)-2-(9Z-OCTADECENOYL(13C))-SN-GLYCEROL MSI2B Regular 14.852 624.556 [M+NH4]+ 20 1.561 2645073 0.914 DG(17:1(9Z)/18:1(9Z)/0:0) 1-(9Z-heptadecenoyl)-2-(9Z-octadecenoyl(13C))-sn-glycerol LMGL02010007 LipidMaps C37[13]CH70O5 VZRUYZOUKQDWIP-FVMRHDAOSA-N O(C[C@](CO)(OC(CCCCCCC/C=CCCCCCCC[13CH3])=O)[H])C(CCCCCCC/C=CCCCCCCC)=O 729 0.787 896 948 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.89
PC O-34:2 MSI2B Regular 14.326 744.5875 [M+H]+ 20 0.842 2575605 0.853 PC O-34:2 MDLB:0378905 MS-DIAL LipidBlast C42H82NO7P WBAZRZTVRJLENP-LTXDKZCQNA-N CCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=C/CC=C/CCCCCCC 516 0.747 922 990 LipidBlast-Pos 12.39
PENTALENIC ACID MSI2B Regular 2.477 233.1529 [M+H-H2O]+ 20 3.482 4204077 0.981 Pentalenic acid Pentalenic acid LMPR0103890001 LipidMaps C15H22O3 WBLTVUMJMJIOGQ-YCGCYHNXSA-N [C@]12([C@H](C(C[C@@]13[C@@H](CC[C@]3(C(=C2)C(=O)O)[H])C)(C)C)O)[H] 873 0.867 895 919 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Angular triquinanes 5.23
(2-{[(2R)-2-HYDROXY-3-[(1Z)-OCTADEC-1-EN-1-YLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 11.607 508.3761 [M+H]+ 40 1.709 3432097 0.614 LysoPC(P-18:0) (2-{[(2R)-2-hydroxy-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0013122 HMDB C26H54NO6P WBOMIOWRFSPZMC-AYICAFKVSA-N CCCCCCCCCCCCCCCCC=C/OC[C@](O)([H])COP([O-])(=O)OCC[N+](C)(C)C 953 0.796 965 975 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-(1Z-alkenyl)-glycero-3-phosphocholines 10.27
METHYL 3-[3-[(2Z,5Z,8Z,11Z,14Z)-HEPTADECA-2,5,8,11,14-PENTAENYL]OXIRAN-2-YL]PROPANOATE MSI2B Regular 5.896 341.2477 [M+H-H2O]+ 40 3.649 7498615 0.913 4(5)-EpDPE methyl ester methyl 3-[3-[(2Z,5Z,8Z,11Z,14Z)-heptadeca-2,5,8,11,14-pentaenyl]oxiran-2-yl]propanoate 14428012 PubChem C23H34O3 WBYKJDXNMZXEMM-JEBPEJKESA-N CC/C=CC/C=CC/C=CC/C=CC/C=CCC1C(O1)CCC(=O)OC 935 0.907 948 961 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Epoxy fatty acids 11.89
6,7-DIHYDRO-5H-ISOQUINOLIN-8-ONE MSI2B Regular 6.246 130.0652 [M+H-H2O]+ 80 1.68 2168984 0.903 6,7-Dihydro-5H-isoquinolin-8-one 6,7-dihydro-5H-isoquinolin-8-one 11105511 PubChem C9H9NO WFZAOWUFFCIBNP-UHFFFAOYSA-N C1CC2=C(C=NC=C2)C(=O)C1 896 0.875 958 962 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 3.68
5-OCTYLOXOLAN-2-ONE MSI2B Regular 8.314 199.1694 [M+H]+ 20 3.066 2422009 0.889 xi-Dihydro-5-octyl-2(3H)-furanone 5-octyloxolan-2-one HMDB0031683 HMDB C12H22O2 WGPCZPLRVAWXPW-UHFFFAOYSA-N CCCCCCCCC1CCC(=O)O1 937 0.927 942 996 NIST17 MSMS Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Gamma butyrolactones 6.75
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID MSI2B Regular 5.482 120.0807 [M+H-C17H32O3]+ 40 2.155 778995 0.981 2-(14-Methylpentadecanoylamino)-3-phenylpropanoic acid 2-(14-methylpentadecanoylamino)-3-phenyl-propionic acid 102571592 PubChem C25H41NO3 WICAPTTWPBEVPW-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)O 843 0.759 874 932 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 11.72
1-HEPTADECANOYL-2-(9Z-NONADECENOYL)-GLYCERO-3-PHOSPHOCHOLINE MSI2B Regular 14.746 788.6148 [M+H]+ 20 0.484 10478649 0.996 PC(17:0/19:1(9Z)) 1-heptadecanoyl-2-(9Z-nonadecenoyl)-glycero-3-phosphocholine LMGP01011510 LipidMaps C44H86NO8P WJXJONFALNFVCC-RSSWDJSTSA-N [C@](COC(=O)CCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O 414 0.791 912 913 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.3
2-METHOXY-6-PENTYL-1,4-BENZOQUINONE MSI2B Regular 3.314 153.0544 [M+H-C4H8]+ 40 1.693 4679097 0.97 primin 2-methoxy-6-pentyl-1,4-benzoquinone CHEBI:8413 ChEBI C12H16O3 WLWIMKWZMGJRBS-UHFFFAOYSA-N C=1(C(C(=CC(C1)=O)OC)=O)CCCCC 798 0.826 870 909 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds P-benzoquinones 5.8
BENZYL-DIMETHYL-MYRISTYL-AMMONIUM MSI2B Regular 10.406 332.3311 [Cat]+ 40 0.28 10766456 0.995 Benzyldimethyltetradecylammonium benzyl-dimethyl-myristyl-ammonium 8756 PubChem [C23H42N]+ WNBGYVXHFTYOBY-UHFFFAOYSA-N CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 584 0.705 975 998 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Phenylmethylamines 11.46
DG 16:0_24:6 MSI2B Regular 11.585 686.5736 [M+NH4]+ 20 1.624 1703662 1 DG 16:0_24:6 MDLB:0167833 MS-DIAL LipidBlast C43H72O5 WNUOQGZLRIMMJM-KMTXPVLZNA-N CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CC 620 0.716 824 913 LipidBlast-Pos 12.92
6-AMYL-4-HYDROXY-TETRAHYDROPYRAN-2-ONE MSI2B Regular 8.012 151.1113 [M+H-2H2O]+ 20 2.671 586219 0.678 2H-Pyran-2-one, tetrahydro-4-hydroxy-6-pentyl- 6-amyl-4-hydroxy-tetrahydropyran-2-one 538589 PubChem C10H18O3 WPOYJLMQCBFDQM-UHFFFAOYSA-N CCCCCC1CC(CC(=O)O1)O 874 0.879 902 926 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Lactones Delta valerolactones Delta valerolactones 4.47
PIPENZOLATE MSI2B Regular 1.203 144.1383 [Cat-C14H10O2]+ 20 2.4 691757 0.52 Pipenzolate CHEBI:95178 ChEBI C22H28NO3 WPUKUEMZZRVAKZ-UHFFFAOYSA-N CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C 214 0.702 516 676 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 8.11
2-AMINO-3-(2-HYDROXYPHENYL)PROPANOIC ACID MSI2B Regular 3.1 182.0811 [M+H]+ 20 0.852 10150261 0.957 o-Tyrosine 2-amino-3-(2-hydroxyphenyl)propanoic acid HMDB0006050 HMDB C9H11NO3 WRFPVMFCRNYQNR-UHFFFAOYSA-N NC(CC1=CC=CC=C1O)C(O)=O 379 0.682 832 846 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives 1.76
4-[(CYCLOHEXYLCARBAMOYL)AMINO]BUTANOIC ACID MSI2B Regular 1.406 457.3018 [2M+H]+ 20 0 156848885 0.986 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID 4-[(cyclohexylcarbamoyl)amino]butanoic acid DB08257 DrugBank C11H20N2O3 WSVFRGGLURJIMG-UHFFFAOYSA-N OC(=O)CCCNC(=O)NC1CCCCC1 583 0.658 988 989 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Gamma amino acids and derivatives 2.7
7-[(2R)-5-OXIDANYL-3-OXIDANYLIDENE-2-(3-OXIDANYLIDENEOCTYL)CYCLOPENTYL]HEPTANOIC ACID MSI2B Regular 4.386 355.2481 [M+H]+ 20 4.293 832647 0.543 Prostanoic acid, 9-hydroxy-11,15-dioxo-, (9alpha)- 7-[(2R)-5-oxidanyl-3-oxidanylidene-2-(3-oxidanylideneoctyl)cyclopentyl]heptanoic acid 71684618 PubChem C20H34O5 WTCAXDJXNVRHRC-LXPRWKDFSA-N CCCCCC(=O)CC[C@@H]1C(C(CC1=O)O)CCCCCCC(=O)O 464 0.751 644 737 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.89
5-(5-CARBOMETHOXY-5,8A-DIMETHYL-2-METHYLENE-DECALIN-1-YL)-3-METHYL-VALERIC ACID MSI2B Regular 6.693 301.2161 [M+H-CH6O2]+ 40 3.232 44299632 0.963 5-(5-Methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid 5-(5-carbomethoxy-5,8a-dimethyl-2-methylene-decalin-1-yl)-3-methyl-valeric acid 13250758 PubChem C21H34O4 WTDIRAZPDUAJEB-UHFFFAOYSA-N CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)CC(=O)O 968 0.905 972 981 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 8.29
(2-{[(2R)-3-(HEXADECANOYLOXY)-2-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 14.311 760.5849 [M+H]+ 40 1.342 16079584 0.974 PC(16:0/18:1(9Z)) (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0007972 HMDB C42H82NO8P WTJKGGKOPKCXLL-VYOBOKEXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=C/CCCCCCCC 854 0.792 939 942 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Phosphatidylcholines 12.32
6-(2,3-DIHYDROXY-3-METHYL-BUTOXY)-4-METHOXY-5-METHYL-PHTHALIDE MSI2B Regular 1.982 261.1121 [M+H-2H2O]+ 40 2.997 5684615 0.976 6-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-5-methyl-3H-2-benzofuran-1-one 6-(2,3-dihydroxy-3-methyl-butoxy)-4-methoxy-5-methyl-phthalide 45359268 PubChem C15H20O6 WVJWALIKYTWYOP-UHFFFAOYSA-N CC1=C(C=C2C(=C1OC)COC2=O)OCC(C(C)(C)O)O 674 0.653 776 816 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Isocoumarans Isobenzofuranones Phthalides 4.26
METHYL-[(E)-1-[2-[[5-(METHYLAMINOMETHYL)-2-FURYL]METHYLTHIO]ETHYLAMINO]-2-NITRO-VINYL]AMINE MSI2B Regular 1.24 124.0756 [M+H-C5H11N3O2S]+ 80 1.607 16082910 0.973 Desmethyl Ranitidine methyl-[(E)-1-[2-[[5-(methylaminomethyl)-2-furyl]methylthio]ethylamino]-2-nitro-vinyl]amine 10380064 PubChem C12H20N4O3S WZLBVRXZNDXPPW-XYOKQWHBSA-N CNCC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[O-])/NC 609 0.727 812 847 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Aralkylamines 3.87
LITHOCHOLIC ACID GLYCINE CONJUGATE MSI2B Regular 6.338 416.3154 [M+H-H2O]+ 20 3.181 3664486 0.603 Lithocholic acid glycine conjugate 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,�.0¹¹,¹�]heptadecan-14-yl]pentanamido]acetic acid Lithocholic acid glycine conjugate HMDB0000698 HMDB C26H43NO4 XBSQTYHEGZTYJE-OETIFKLTSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCC(O)=O 741 0.779 819 890 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Glycinated bile acids and derivatives 8.81
11BETA-PGE2 MSI2B Regular 4.939 335.2207 [M+H-H2O]+ 20 4.477 1107081 0.744 11b-PGE2 (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid 11beta-PGE2 HMDB0060041 HMDB C20H32O5 XEYBRNLFEZDVAW-YUOXZBOXSA-N CCCCC[C@H](O)C=C[C@H]1[C@@H](O)CC(=O)[C@@H]1CC=C/CCCC(O)=O 586 0.793 731 817 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 6.05
5-(4-ACETOXY-3-HYDROXY-2,5,5,8A-TETRAMETHYL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)-3-METHYL-VALERIC ACID MSI2B Regular 5.247 321.2415 [M+H-C2H4O2]+ 20 4.502 2321511 0.54 5-(4-Acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid 5-(4-acetoxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methyl-valeric acid 56776285 PubChem C22H36O5 XFCLFWWTDWKJAH-UHFFFAOYSA-N CC1=C(C2(CCCC(C2C(C1O)OC(=O)C)(C)C)C)CCC(C)CC(=O)O 740 0.789 783 875 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids 7.79
(1S,2R,5R,7R,9S,11R)-2,6,6,9-TETRAMETHYLTRICYCLO[5.4.0.02,9]UNDECANE-5,8,11-TRIOL MSI2B Regular 3.723 219.1736 [M-2H2O+H]+ 20 3.224 1174126 0.706 5-Hydroxyculmorin (1S,2R,5R,7R,9S,11R)-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecane-5,8,11-triol 122706895 PubChem C15H26O3 XFKGEQRMYJCXFK-YTAGIEBCSA-N C[C@@]12CC[C@H](C([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C)O 783 0.863 819 875 MONA Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 5.71
(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE MSI2B Regular 5.595 287.2006 [M+H]+ 40 3.288 215585 0.808 3beta-hydroxyandrosta-5,15-dien-17-one (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one 11055279 PubChem C19H26O2 XGAZYVFYLADCPH-USOAJAOKSA-N C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C=CC4=O)C)O 645 0.702 731 906 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Androgens and derivatives 7.83
2-[4-[4-(4-BENZHYDRYLOXYPIPERIDIN-1-IUM-1-YL)BUTANOYL]PHENYL]-2-METHYL-PROPIONATE MSI2B Regular 6.926 500.2793 [M+H]+ 40 2.212 42856984 0.978 2-[4-[4-(4-benzhydryloxypiperidin-1-ium-1-yl)butanoyl]phenyl]-2-methyl-propanoate 2-[4-[4-(4-benzhydryloxypiperidin-1-ium-1-yl)butanoyl]phenyl]-2-methyl-propionate 40479695 PubChem C32H37NO4 XGHOVGYJHWQGCC-UHFFFAOYSA-N CC(C)(C1=CC=C(C=C1)C(=O)CCC[NH+]2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)[O-] 553 0.656 736 736 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 8.82
(6E)-HEPTADECA-6,16-DIENE-1,2,4-TRIOL MSI2B Regular 10.268 249.2208 [M+H-2H2O]+ 20 3.014 4662117 0.995 (6E)-Heptadeca-6,16-diene-1,2,4-triol (6E)-heptadeca-6,16-diene-1,2,4-triol 71694451 PubChem C17H32O3 XGZOTDFONIAWEC-VAWYXSNFSA-N C=CCCCCCCCC/C=C/CC(CC(CO)O)O 860 0.933 875 880 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Long-chain fatty alcohols 8.24
(2Z,4E)-5-[(1R,3R,5R,8S)-3,8-DIHYDROXY-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCT-8-YL]-3-METHYLPENTA-2,4-DIENOIC ACID MSI2B Regular 1.771 265.1435 [M+H-H2O]+ 20 3.865 45697817 0.971 epi-dihydrophaseic acid (2Z,4E)-5-[(1R,3R,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid LMPR0103050007 LipidMaps C15H22O5 XIVFQYWMMJWUCD-FJBUYRLMSA-N C1[C@H](C[C@@]2([C@@]([C@]1(CO2)C)(/C=C/C(=CC(=O)O)/C)O)C)O 982 0.953 977 986 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Abscisic acids and derivatives 3.7
LPC(O-18:0) MSI2B Regular 12.195 510.3919 [M+H]+ 40 1.687 1902135 0.971 LysoPC(O-18:0) (2-{[(2R)-2-hydroxy-3-(octadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium LPC(O-18:0) HMDB0011149 HMDB C26H56NO6P XKBJVQHMEXMFDZ-AREMUKBSSA-N [H][C@@](O)(COCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C 980 0.806 984 994 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Monoalkylglycerophosphocholines 10.51
7-HYDROXY-2,2-DIMETHYL-COUMARAN-3-ONE MSI2B Regular 1.334 179.0697 [M+H]+ 20 2.378 3798645 0.926 3-Ketocarbofuran phenol 7-hydroxy-2,2-dimethyl-coumaran-3-one 87303 PubChem C10H10O3 XLZCZWCXCBPEJR-UHFFFAOYSA-N CC1(C(=O)C2=C(O1)C(=CC=C2)O)C 803 0.778 856 960 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzofurans NA Benzofurans 3.68
CIS-JASMONE MSI2B Regular 2.204 147.1168 [M+H-H2O]+ 40 2.482 1458812 0.969 (Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one 3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one cis-Jasmone HMDB0035601 HMDB C11H16O XMLSXPIVAXONDL-PLNGDYQASA-N CCC=C/CC1=C(C)CCC1=O 915 0.871 939 955 NIST17 MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Cyclic ketones 6.07
(BETA,6ALPHA,12BETA)-3,6,12-TRIHYDROXYDAMMAR-24-EN-20-YL BETA-D-GLUCOPYRANOSIDE MSI2B Regular 10.19 423.3609 [M+H-C6H16O8]+ 40 3.21 236409 0.701 ginsenoside F1 (beta,6alpha,12beta)-3,6,12-trihydroxydammar-24-en-20-yl beta-D-glucopyranoside CHEBI:77150 ChEBI C36H62O9 XNGXWSFSJIQMNC-FIYORUNESA-N CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C 379 0.669 670 838 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene saponins 7.98
1-ADAMANTYL-(4-ETHYLPIPERAZINO)METHANONE MSI2B Regular 9.827 135.1167 [M+H-C7H14N2O]+ 40 2.876 136256 0.573 Adamantan-1-yl-(4-ethyl-piperazin-1-yl)-methanone 1-adamantyl-(4-ethylpiperazino)methanone 4348598 PubChem C17H28N2O XOWWNQSYPPTVEH-UHFFFAOYSA-N CCN1CCN(CC1)C(=O)C23CC4CC(C2)CC(C4)C3 678 0.653 752 910 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Diazinanes Piperazines N-alkylpiperazines 7.41
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL DOCOSANOATE MSI2B Regular 16.656 694.6345 [M+NH4]+ 20 2.162 324255 1 DG(22:0/18:2(9Z,12Z)/0:0) (2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl docosanoate HMDB0007596 HMDB C43H80O5 XRTUUFUWPZJACM-MBAZWWNYSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 618 0.77 830 977 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.88
4-OXODECANEDIOIC ACID MSI2B Regular 0.521 181.0858 [M+H-2H2O]+ 20 2.929 1175036 0.624 4-Oxosebacic Acid 4-oxodecanedioic acid DB02260 DrugBank C10H16O5 XTQIBFVBYWIHIP-UHFFFAOYSA-N OC(=O)CCCCCC(=O)CCC(O)=O 727 0.762 738 868 NIST17 MSMS Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Medium-chain keto acids and derivatives 1.7
LPC 20:3-SN1 MSI2B Regular 10.963 546.3543 [M+H]+ 20 2.614 2482033 0.71 LPC 20:3-SN1 MDLB:0315712 MS-DIAL LipidBlast C28H52NO7P XUDGAAFUMTTZCO-QNEBEIHSNA-N CCC=C/CC=C/CC=C/CCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C 408 0.693 650 977 LipidBlast-Pos 9.55
(2S)-2-AMINO-6-(DIMETHYLAMINO)HEXANOIC ACID MSI2B Regular 0.932 175.1438 [M+H]+ 20 1.759 1183768 0.828 N-Dimethyl-Lysine (2S)-2-amino-6-(dimethylamino)hexanoic acid DB03362 DrugBank C8H18N2O2 XXEWFEBMSGLYBY-ZETCQYMHSA-N [H][C@](N)(CCCCN(C)C)C(O)=O 710 0.785 869 977 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids 2.3
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER MSI2B Regular 6.168 275.2001 [M+H-CH8O3]+ 20 3.619 1221062 0.731 Methyl (9Z,14Z)-12,13,16-trihydroxyoctadeca-9,14-dienoate (9Z,14Z)-12,13,16-trihydroxyoctadeca-9,14-dienoic acid methyl ester 129008998 PubChem C19H34O5 XXSLBRVBLXGGQS-VRFDNOBASA-N CCC(/C=CC(C(C/C=CCCCCCCCC(=O)OC)O)O)O 743 0.728 760 887 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 7.75
(Z)-7-[(1R,2R,3R,5S)-3,5-DIHYDROXY-2-(3-KETODECYL)CYCLOPENTYL]HEPT-5-ENOIC ACID ISOPROPYL ESTER MSI2B Regular 12.274 407.3153 [M+H-H2O]+ 40 3.319 598930 0.628 Rescula (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-ketodecyl)cyclopentyl]hept-5-enoic acid isopropyl ester 5282175 PubChem C25H44O5 XXUPXHKCPIKWLR-JHUOEJJVSA-N CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=CCCCC(=O)OC(C)C)O)O 716 0.731 811 861 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 10.03
DG O-18:1_18:1 MSI2B Regular 15.702 624.5929 [M+NH4]+ 20 2.29 959804 0.579 DG O-18:1_18:1 MDLB:0181837 MS-DIAL LipidBlast C39H74O4 XYWVOGAUZZCYCZ-CLFAGFIQNA-N CCCCCCCCC=C/CCCCCCCCOCC(CO)OC(=O)CCCCCCCC=C/CCCCCCCC 348 0.65 662 847 LipidBlast-Pos NA NA NA NA NA 13.09
(3R,3AR)-3-(3-FURYL)-3A,7-DIMETHYL-3,4,5,6-TETRAHYDROISOBENZOFURAN-1-ONE MSI2B Regular 2.432 233.1164 [M+H]+ 20 3.126 217318 0.927 Fraxinellone (3R,3aR)-3-(3-furyl)-3a,7-dimethyl-3,4,5,6-tetrahydroisobenzofuran-1-one 124039 PubChem C14H16O3 XYYAFLHHHZVPRN-GXTWGEPZSA-N CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3 267 0.692 614 712 NIST17 MSMS Organic compounds Organoheterocyclic compounds Isobenzofurans NA Isobenzofurans 6.16
(7Z,10Z,13Z,16Z,19Z)-N-(2-HYDROXYETHYL)DOCOSA-7,10,13,16,19-PENTAENAMIDE MSI2B Regular 9.963 374.3057 [M+H]+ 40 2.899 317822 0.763 CHEMBL3358304 (7Z,10Z,13Z,16Z,19Z)-N-(2-hydroxyethyl)docosa-7,10,13,16,19-pentaenamide 118722778 PubChem C24H39NO2 XZURZCGSKALDLA-JLNKQSITSA-N CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)NCCO 547 0.689 743 809 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines N-acylethanolamines 11.78
4,6-DIHYDROXY-15-[5-(1-HYDROXY-1-METHYL-ETHYL)-2-METHYL-TETRAHYDROFURAN-2-YL]-7,12,16-TRIMETHYL-PENTACYCLO[9.7.0.01,3.03,8.012,16]OCTADECANE-7-CARBOXYLIC ACID (3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL) ESTER MSI2B Regular 5.827 469.3292 [M+H-C6H14O7]+ 20 4.444 1358487 0.513 [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate 4,6-dihydroxy-15-[5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,12,16-trimethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl) ester 45359627 PubChem C36H58O11 YAJZEISZRAKFLZ-UHFFFAOYSA-N CC12CCC(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C7(CCC(O7)C(C)(C)O)C 483 0.724 639 803 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 7.09
(2-{[(2R)-2-HYDROXY-3-[(9Z)-OCTADEC-9-ENOYLOXY]PROPYL PHOSPHONATO]OXY}ETHYL)TRIMETHYLAZANIUM MSI2B Regular 11.121 522.3553 [M+H]+ 40 1.714 33749180 0.976 LysoPC(18:1(9Z)) (2-{[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium HMDB0002815 HMDB C26H52NO7P YAMUFBLWGFFICM-PTGWMXDISA-N CCCCCCCCC=C/CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC[N+](C)(C)C 955 0.78 973 982 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1-acyl-sn-glycero-3-phosphocholines 9.59
(1S,2R,4AS,6AR,6AS,6BR,8AR,10S,12AR,14BS)-10-HYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID METHYL ESTER MSI2B Regular 12.6 411.3621 [M+H-C2H4O2]+ 40 3.255 200903 0.547 Methyl ursolate (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid methyl ester 636516 PubChem C31H50O3 YCBSMEKEDOHEQI-QHQGJMPNSA-N C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC 544 0.678 717 859 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 11.12
N-(3-PIPERIDYL)PROPIONAMIDE MSI2B Regular 1.494 157.1332 [M+H]+ 20 2.005 1695491 0.813 N-(Piperidin-3-yl)propanamide N-(3-piperidyl)propionamide 3520588 PubChem C8H16N2O YCSINODYAVEIAO-UHFFFAOYSA-N CCC(=O)NC1CCCNC1 660 0.756 761 853 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Piperidines Piperidines 3.08
4-(1,5-DIHYDROXY-1,5-DIMETHYL-HEXYL)-3-HYDROXY-BENZOIC ACID MSI2B Regular 1.074 191.0702 [M+H-C4H12O2]+ 40 2.765 248854 0.888 Benzoic acid, 4-(1,5-dihydroxy-1,5-dimethylhexyl)-3-hydroxy- 4-(1,5-dihydroxy-1,5-dimethyl-hexyl)-3-hydroxy-benzoic acid 16745403 PubChem C15H22O5 YCUWMGPYKGLQQF-UHFFFAOYSA-N CC(C)(CCCC(C)(C1=C(C=C(C=C1)C(=O)O)O)O)O 580 0.709 771 843 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 4.44
2-(2,6-DIMETHYLANILINO)-N,N-DIETHYL-2-KETO-ETHANAMINE OXIDE MSI2B Regular 3.209 251.1755 [M+H]+ 40 3.209 1967263 0.499 Lidocaine N-oxide 2-(2,6-dimethylanilino)-N,N-diethyl-2-keto-ethanamine oxide 3036923 PubChem C14H22N2O2 YDVXPJXUHRROBA-UHFFFAOYSA-N CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-] 484 0.67 673 814 MONA Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and derivatives 5.96
3-METHYL-4-PHENYLBUTAN-2-ONE MSI2B Regular 2.416 119.0853 [M+H-C2H4O]+ 40 2.395 152635 0.686 3-methyl-4-phenylbutan-2-one 3-methyl-4-phenylbutan-2-one HMDB0133676 HMDB C11H14O YEHRTTZJTORGJL-UHFFFAOYSA-N CC(CC1=CC=CC=C1)C(C)=O 309 0.658 699 881 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenylpropanes Phenylpropanes 6.05
(2R)-1-(HEXADECANOYLOXY)-3-HYDROXYPROPAN-2-YL (9Z)-OCTADEC-9-ENOATE MSI2B Regular 14.974 612.5558 [M+NH4]+ 20 1.16 48406655 0.983 2-oleoyl-3-palmitoyl-sn-glycerol (2R)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate CHEBI:75546 ChEBI C37H70O5 YEJYLHKQOBOSCP-QEJMHMKOSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCC=C/CCCCCCCC 720 0.844 879 900 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.91
CYCLOHEXYL(7H-PURIN-6-YL)AMINE MSI2B Regular 1.5 136.0618 [M+H-C6H10]+ 40 2.133 489296 0.956 N-Cyclohexyl-9H-purin-6-amine cyclohexyl(7H-purin-6-yl)amine 658219 PubChem C11H15N5 YEWYVRQMZKOENB-UHFFFAOYSA-N C1CCC(CC1)NC2=NC=NC3=C2NC=N3 819 0.781 906 994 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives 6-aminopurines 3.36
N-(3-AMINOPROPYL)ACETAMIDE MSI2B Regular 2.696 117.1019 [M+H]+ 20 0.798 1299854 0.886 N-(3-Aminopropyl)acetamide N-(3-aminopropyl)acetamide 13793967 PubChem C5H12N2O YFZBPSXRYCOKCW-UHFFFAOYSA-N CC(=O)NCCCN 600 0.703 941 988 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Carboxylic acid amides 1.24
HEXCER 18:0;3O/16:0;(2OH) MSI2B Regular 12.981 734.5775 [M+H]+ 20 1.851 1241540 1 HexCer 18:0;3O/16:0;(2OH) MDLB:0278114 MS-DIAL LipidBlast C40H79NO10 YGQNMWJVCQBFGZ-UHFFFAOYNA-N CCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC 862 0.844 905 963 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Sphingolipids Glycosphingolipids Glycosphingolipids 10.24
7-OXO-CHOLESTEROL MSI2B Regular 12.724 401.3417 [M+H]+ 40 3.415 879059 0.948 7-oxo-cholesterol 7-oxo-cholest-5-en-3beta-ol 7-oxo-cholesterol LMST01010049 LipidMaps C27H44O2 YIKKMWSQVKJCOP-ABXCMAEBSA-N C1C[C@@H](CC2=CC([C@@]3([C@](CC[C@]4([C@]3(CC[C@@]4([C@@](CCCC(C)C)(C)[H])[H])[H])C)([C@@]12C)[H])[H])=O)O 891 0.869 919 957 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 11.04
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA MSI2B Regular 3.715 105.0697 [M+H-C7H14N2O]+ 40 1.102 19898974 0.959 1-cyclohexyl-3-(2-phenylethyl)urea CHEBI:108334 ChEBI C15H22N2O YJAMPQZPTKVFIU-UHFFFAOYSA-N C1CCC(CC1)NC(=O)NCCC2=CC=CC=C2 727 0.929 973 973 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives NA Benzene and substituted derivatives 6.82
MORPHOLINE MSI2B Regular 7.515 88.0753 [M+H]+ 20 0.806 227194 0.929 Morpholine morpholine HMDB0031581 HMDB C4H9NO YNAVUWVOSKDBBP-UHFFFAOYSA-N C1COCCN1 516 0.753 869 999 MONA Organic compounds Organoheterocyclic compounds Oxazinanes Morpholines Morpholines 2.29
1-HEXADECANOYL-SN-GLYCERO-3-PHOSPHATE MSI2B Regular 10.456 393.2401 [M+H-H2O]+ 20 1.78 3418333 0.969 PA(16:0/0:0) 1-hexadecanoyl-sn-glycero-3-phosphate LMGP10050006 LipidMaps C19H39O7P YNDYKPRNFWPPFU-GOSISDBHSA-N [C@](COC(=O)CCCCCCCCCCCCCCC)(O)([H])COP(O)(O)=O 954 0.8 977 977 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates 1-acylglycerol-3-phosphates 7.33
(1E,4E)-1,5-BIS(2-HYDROXYPHENYL)PENTA-1,4-DIEN-3-ONE MSI2B Regular 1.683 147.0439 [M+H-C8H8O]+ 40 2.735 137907 0.579 2-HBA (1E,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one 5472867 PubChem C17H14O3 YNVAHBUBGBLIEY-WGDLNXRISA-N C1=CC=C(C(=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2O)O 515 0.7 674 883 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 6.14
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE MSI2B Regular 3.76 178.1225 [M+H]+ 40 1.268 580879 0.878 N-Acetylamphetamine N-(1-methyl-2-phenyl-ethyl)acetamide 26660 PubChem C11H15NO YPKBVWZHVTZSPU-UHFFFAOYSA-N CC(CC1=CC=CC=C1)NC(=O)C 395 0.682 959 985 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenethylamines Amphetamines and derivatives 5.56
1-{[2-(4-ETHOXYPHENYL)-2-METHYLPROPOXY]METHYL}-3-PHENOXYBENZENE MSI2B Regular 4.369 183.0805 [M+H-C12H18O2]+ 40 3.37 330601 0.679 etofenprox 1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene CHEBI:39348 ChEBI C25H28O3 YREQHYQNNWYQCJ-UHFFFAOYSA-N CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1 616 0.73 764 865 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylethers Diphenylethers 9.91
[2-(BUTANOYLOXY)ETHYL]TRIMETHYLAZANIUM MSI2B Regular 2.122 174.1486 [Cat]+ 20 1.249 2045880 0.92 Butyrylcholine [2-(butanoyloxy)ethyl]trimethylazanium HMDB0013223 HMDB C9H20NO2 YRIBGSCJIMXMPJ-UHFFFAOYSA-N CCCC(=O)OCC[N+](C)(C)C 361 0.676 695 999 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts Acyl cholines 3.77
N-(1,3-DIHYDROXYPROPAN-2-YL)-9S,15S-DIHYDROXY-11-OXO-5Z,13E-PROSTADIENOYL AMINE MSI2B Regular 7.359 408.2746 [M+H-H2O]+ 40 2.82 1477123 0.99 PGD2-dihydroxypropanylamine N-(1,3-dihydroxypropan-2-yl)-9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoyl amine LMFA03010191 LipidMaps C23H39NO6 YRUGYYZQISUWGN-AVMYJHFGSA-N [C@H]1([C@H]([C@H](CC1=O)O)C/C=CCCCC(NC(CO)CO)=O)/C=C/[C@H](CCCCC)O 521 0.674 703 871 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds 5.66
N-(3-OXO-HEXANOYL)-HOMOSERINE LACTONE MSI2B Regular 0.855 102.0546 [M+H-C6H8O2]+ 20 1.784 1311753 1 N-(3-oxo-hexanoyl)-homoserine lactone N-(3-oxo-hexanoyl)-homoserine lactone LMFA08030003 LipidMaps C10H15NO4 YRYOXRMDHALAFL-UHFFFAOYSA-N C1(C(OCC1)=O)NC(CC(CCC)=O)=O 801 0.699 881 896 NIST17 MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids and derivatives 3.53
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL (11Z)-ICOS-11-ENOATE MSI2B Regular 15.279 664.5869 [M+NH4]+ 20 2.212 1973283 0.942 DG(20:1(11Z)/18:2(9Z,12Z)/0:0) (2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate HMDB0007393 HMDB C41H74O5 YTBITHSVLHBAPO-OUXUMZNPSA-N [H][C@](CO)(COC(=O)CCCCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 628 0.783 828 962 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.88
(1S)-7-METHOXY-1-METHYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL MSI2B Regular 5.271 177.0911 [M+H-NH3]+ 40 2.363 532415 0.86 (-)-Salsoline (1S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol HMDB0012469 HMDB C11H15NO2 YTPRLBGPGZHUPD-ZETCQYMHSA-N COC1=CC2=C(CCN[C@H]2C)C=C1O 717 0.777 902 960 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydroisoquinolines NA Tetrahydroisoquinolines 4.18
2-HYDROXY-2-(2-KETO-2-METHOXY-ETHYL)SUCCINIC ACID MSI2B Regular 9.745 171.0287 [M+H-2H2O]+ 20 1.897 988135 0.706 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid 2-hydroxy-2-(2-keto-2-methoxy-ethyl)succinic acid 378532 PubChem C7H10O7 YUTUUOJFXIMELV-UHFFFAOYSA-N COC(=O)CC(CC(=O)O)(C(=O)O)O 838 0.716 918 958 NIST20 HighRes MSMS Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives 1.12
CER(D18:0/24:1) MSI2B Regular 15.711 650.6439 [M+H]+ 20 1.356 1335724 1 Cer(d18:0/24:1(15Z)) (15Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide Cer(d18:0/24:1) HMDB0011769 HMDB C42H83NO3 YUULKFVZRXQHPM-ATHUGRIKSA-N CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCC=C/CCCCCCCC 708 0.726 931 955 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Sphingolipids Ceramides Ceramides 12.43
(3-METHOXY-4-PYRROLIDINO-PHENYL)AMINE MSI2B Regular 2.52 193.1335 [M+H]+ 40 3.264 1089088 0.908 Benzenamine, 3-methoxy-4-(1-pyrrolidinyl)- (3-methoxy-4-pyrrolidino-phenyl)amine 85276 PubChem C11H16N2O YVEZBGKUTDESAG-UHFFFAOYSA-N COC1=C(C=CC(=C1)N)N2CCCC2 407 0.721 670 827 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyrrolidines Phenylpyrrolidines Phenylpyrrolidines 4.73
ETHYL (9Z,11Z,13E)-OCTADECA-9,11,13-TRIENOATE MSI2B Regular 12.446 307.2638 [M+H]+ 20 3.472 813963 0.798 9Z,11E,13E-Octadecatrienoic Acid ethyl ester ethyl (9Z,11Z,13E)-octadeca-9,11,13-trienoate 91746135 PubChem C20H34O2 YVGCHYVFHLTZIM-JZEGGRRDSA-N CCCC/C=C/C=CC=C/CCCCCCCC(=O)OCC 755 0.869 835 910 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 11.21
(2-AMINOETHOXY)[(2R)-3-(HEXADECANOYLOXY)-2-HYDROXYPROPOXY]PHOSPHINIC ACID MSI2B Regular 10.802 454.2922 [M+H]+ 20 0.913 37167815 0.995 LysoPE(16:0/0:0) (2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy]phosphinic acid HMDB0011503 HMDB C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN 924 0.708 978 990 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines 1-acyl-sn-glycero-3-phosphoethanolamines 8.01
MONOETHYL PHTHALATE MSI2B Regular 0.495 149.0232 [M+H-C2H6O]+ 40 0.755 4982653 0.961 Monoethyl phthalate 2-(ethoxycarbonyl)benzoic acid Monoethyl phthalate HMDB0002120 HMDB C10H10O4 YWWHKOHZGJFMIE-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1C(O)=O 640 0.694 882 883 NIST17 MSMS Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Benzoic acid esters 3.03
PREGNANEDIOL MSI2B Regular 10.797 285.2573 [M+H-2H2O]+ 20 3.612 673204 0.875 Pregnanediol Pregnanediol CHEBI:8387 ChEBI C21H36O2 YWYQTGBBEZQBGO-BERLURQNSA-N C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 827 0.829 829 914 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 8.49
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE MSI2B Regular 1.366 147.0804 [M+H-H2O]+ 40 2.636 241077 0.925 2'-Hydroxy-4',5'-dimethylacetophenone 1-(2-hydroxy-4,5-dimethyl-phenyl)ethanone 118976 PubChem C10H12O2 YXVSURZEXVMUAM-UHFFFAOYSA-N CC1=CC(=C(C=C1C)O)C(=O)C 673 0.749 824 877 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 4.57
BETA,BETA-DIMETHYL ACRYLIC ACID MSI2B Regular 4.35 101.0597 [M+H]+ 20 1.282 1240305 0.875 Senecioic acid 3-methylbut-2-enoic acid beta,beta-dimethyl acrylic acid HMDB0000509 HMDB C5H8O2 YYPNJNDODFVZLE-UHFFFAOYSA-N CC(C)=CC(O)=O 610 0.811 999 999 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Methyl-branched fatty acids 1.28
(1R,1'R,5R,5'R,9R)-6',6',10,10-TETRAMETHYLSPIRO[6-OXATRICYCLO[7.1.1.02,7]UNDEC-2(7)-ENE-5,2'-NORPINANE]-3'-ONE MSI2B Regular 6.789 301.216 [M+H]+ 40 3.157 2720168 0.909 (1R,1'R,5R,5'R,9R)-6',6',10,10-Tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-one (1R,1'R,5R,5'R,9R)-6',6',10,10-tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-norpinane]-3'-one 12305215 PubChem C20H28O2 YZHBEINUZQDPPT-AOCUGIFJSA-N CC1([C@@H]2C[C@H]1C3=C(C2)O[C@]4(CC3)[C@@H]5C[C@@H](C5(C)C)CC4=O)C 590 0.67 698 925 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Bicyclic monoterpenoids 8.34
N-[(2R,3R,4R,5R)-5,6-DIHYDROXY-1-OXO-4-{[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3-{[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}HEXAN-2-YL]ACETAMIDE MSI2B Regular 0.644 204.0864 [M+H-C12H22O10]+ 20 2.521 29073855 0.728 Lewis X trisaccharide N-[(2R,3R,4R,5R)-5,6-dihydroxy-1-oxo-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]acetamide HMDB0006568 HMDB C20H35NO15 ZAFUNKXZZPSTLA-MBKDEEHCSA-N [H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)([C@H](O)CO)[C@]([H])(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](NC(C)=O)C=O 742 0.746 792 830 NIST17 MSMS Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Fatty acyl glycosides of mono- and disaccharides 1.82
ZOLPIDEM MSI2B Regular 6.116 308.1758 [M+H]+ 40 2.468 697220 0.991 Zolpidem N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide Zolpidem HMDB0005023 HMDB C19H21N3O ZAFYATHCZYHLPB-UHFFFAOYSA-N CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1 826 0.834 911 931 NIST17 MSMS Organic compounds Organoheterocyclic compounds Azoles Imidazoles Phenylimidazoles 7.24
2-[2,6-DIHYDROXY-4-METHYL-3-(1-METHYLOLVINYL)-4-VINYL-CYCLOHEXYL]ACRYLIC ACID METHYL ESTER MSI2B Regular 6.621 183.1168 [M+H-C2H10O5]+ 40 2.341 374355 1 Methyl 2-[4-ethenyl-2,6-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoate 2-[2,6-dihydroxy-4-methyl-3-(1-methylolvinyl)-4-vinyl-cyclohexyl]acrylic acid methyl ester 45783164 PubChem C16H24O5 ZAUMFTVHLHASMN-UHFFFAOYSA-N CC1(CC(C(C(C1C(=C)CO)O)C(=C)C(=O)OC)O)C=C 769 0.782 887 907 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Elemane sesquiterpenoids 4.87
6-METHOXY-2-[(4-METHOXY-3,5-DIMETHYL-1-OXIDO-PYRIDIN-1-IUM-2-YL)METHYLSULFONYL]-1H-BENZIMIDAZOLE MSI2B Regular 1.379 166.0862 [M+H-C8H8N2O3S]+ 40 3.132 643047 0.895 Omeprazole Sulfone N-Oxide 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxido-pyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole 21256701 PubChem C17H19N3O5S ZBGMHRIYIGAEGJ-UHFFFAOYSA-N CC1=C[N+](=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC)[O-] 446 0.665 649 760 NIST17 MSMS Organic compounds Organoheterocyclic compounds Benzimidazoles Sulfinylbenzimidazoles Sulfinylbenzimidazoles 4.83
3-[18-(2-CARBOXYETHYL)-3,7,12,17-TETRAMETHYL-8,13-DIVINYL-22,23-DIHYDROPORPHIN-2-YL]PROPIONIC ACID MSI2B Regular 9.358 563.2665 [M+H]+ 80 3.286 11399891 0.988 protoporphyrin IX 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid 4971 PubChem C34H34N4O4 ZCFFYALKHPIRKJ-UHFFFAOYSA-N CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C 893 0.891 931 951 NIST17 MSMS Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins 6.97
4-[(1E)-3-HYDROXYPROP-1-EN-1-YL]BENZENE-1,2-DIOL MSI2B Regular 4.814 149.0598 [M+H-H2O]+ 40 1.682 450563 0.703 4-[(1E)-3-hydroxyprop-1-en-1-yl]benzene-1,2-diol 4-[(1E)-3-hydroxyprop-1-en-1-yl]benzene-1,2-diol HMDB0141765 HMDB C9H10O3 ZCKDCRKBURQZPT-OWOJBTEDSA-N [H]C(CO)=C([H])C1=CC(O)=C(O)C=C1 473 0.674 814 844 NIST17 MSMS Organic compounds Phenylpropanoids and polyketides Cinnamyl alcohols NA Cinnamyl alcohols 2.35
(5E)-5-(3-HYDROXYBENZYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE MSI2B Regular 1.18 162.0548 [M+H-CS2]+ 40 2.196 11826884 0.96 (5E)-5-(3-Hydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one (5E)-5-(3-hydroxybenzylidene)-2-thioxo-thiazolidin-4-one 1379668 PubChem C10H7NO2S2 ZCQNEHSJTBPNPT-VMPITWQZSA-N C1=CC(=CC(=C1)O)/C=C/2C(=O)NC(=S)S2 791 0.764 907 937 NIST20 HighRes MSMS Organic compounds Benzenoids Phenols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3.01
1-O-HEXADECYL-2-(9Z-OCTADECENOYL)-SN-GLYCEROL MSI2B Regular 15.593 598.5768 [M+NH4]+ 20 1.612 1693699 0.996 DG(O-16:0/18:1(9Z)) 1-O-hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol LMGL02020001 LipidMaps C37H72O4 ZDRGKGZHXIWXJD-MEVCPPAWSA-N OC[C@@](COCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=CCCCCCCCC)[H] 382 0.654 648 771 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1-alkyl,2-acylglycerols 13.1
(3AR,5S,7S,8R,8AS,9AR)-7,8-DIHYDROXY-5,8A-DIMETHYL-1-METHYLENE-4,5,5A,6,7,8,9,9A-OCTAHYDRO-3AH-AZULENO[6,5-B]FURAN-2-ONE MSI2B Regular 0.959 249.1481 [M+H-H2O]+ 20 2.654 5663530 0.937 (3Ar,5S,7S,8R,8aS,9aR)-7,8-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one (3aR,5S,7S,8R,8aS,9aR)-7,8-dihydroxy-5,8a-dimethyl-1-methylene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one 23844091 PubChem C15H22O4 ZFCRHGITKWEXDY-ZJYMWTMGSA-N C[C@H]1C[C@@H]2[C@H](C[C@]3(C1C[C@@H]([C@@H]3O)O)C)C(=C)C(=O)O2 574 0.685 749 766 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpene lactones 5.3
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE MSI2B Regular 4.011 210.1356 [M+H]+ 40 3.335 1826941 0.878 Minoxidil 2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate HMDB0014494 HMDB C9H15N5O ZFMITUMMTDLWHR-UHFFFAOYSA-N NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1 927 0.874 935 986 NIST17 MSMS Organic compounds Organic nitrogen compounds Organonitrogen compounds Amines Dialkylarylamines 1.95
2-METHYL-2-(4-NITROPHENOXY)PROPIONIC ACID MSI2B Regular 0.479 226.0707 [M+H]+ 20 1.225 20825104 0.966 2-Methyl-2-(4-nitrophenoxy)propanoic acid 2-methyl-2-(4-nitrophenoxy)propionic acid 176930 PubChem C10H11NO5 ZGQMZVWPCVHENS-UHFFFAOYSA-N CC(C)(C(=O)O)OC1=CC=C(C=C1)[N+](=O)[O-] 460 0.676 874 971 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Phenoxyacetic acid derivatives Phenoxyacetic acid derivatives 2.67
7-[(2E,5E)-7-HYDROXY-3,7-DIMETHYL-OCTA-2,5-DIENOXY]COUMARIN MSI2B Regular 0.719 163.0389 [M+H-C10H16O]+ 40 2.048 940305 0.932 7-[[(2E,5E)-7-Hydroxy-3,7-dimethyl-2,5-octadienyl]oxy]-2H-1-benzopyran-2-one 7-[(2E,5E)-7-hydroxy-3,7-dimethyl-octa-2,5-dienoxy]coumarin 25763650 PubChem C19H22O4 ZHQPRJMIAALFHX-ATTWWORZSA-N C/C(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)/C/C=C/C(C)(C)O 926 0.874 953 957 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Coumarins and derivatives 7.3
(Z)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLIC ACID [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(ACETOXYMETHYL)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-YL]OXY-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]METHYL ESTER MSI2B Regular 6.833 177.0543 [M+H-C14H24O12]+ 20 1.84 1261157 0.475 [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (Z)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(acetoxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]methyl ester 125416603 PubChem C24H32O15 ZIUKDKVKRXUKAP-GOJYQDROSA-N CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=CC3=CC(=C(C=C3)O)OC)O)O)CO)O)O)O 809 0.833 908 981 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Coumaric acids and derivatives 3.52
6-AMYL-4-KETO-2-METHYL-CYCLOHEX-2-ENE-1-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 11.091 179.1426 [M+H-C3H6O2]+ 20 2.91 953231 0.644 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester 6-amyl-4-keto-2-methyl-cyclohex-2-ene-1-carboxylic acid ethyl ester 100968 PubChem C15H24O3 ZJLHQWGPVWXKME-UHFFFAOYSA-N CCCCCC1CC(=O)C=C(C1C(=O)OCC)C 449 0.735 669 738 NIST20 HighRes MSMS Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Ketones 7.38
(2S)-3-HYDROXY-2-[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPYL (13Z)-DOCOS-13-ENOATE MSI2B Regular 15.897 692.6184 [M+NH4]+ 20 1.835 1737079 0.927 DG(22:1(13Z)/18:2(9Z,12Z)/0:0) (2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (13Z)-docos-13-enoate HMDB0007625 HMDB C43H78O5 ZLQICTBXADUIDP-FUEJHESBSA-N [H][C@](CO)(COC(=O)CCCCCCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCC=C/CC=C/CCCCC 684 0.81 863 949 LipidBlast-Pos Organic compounds Lipids and lipid-like molecules Glycerolipids Diradylglycerols 1,2-diacylglycerols 12.88
DIPHENYL(4-PIPERIDINYL)METHANOL MSI2B Regular 5.62 268.1692 [M+H]+ 20 1.377 3352671 0.948 diphenyl(4-piperidinyl)methanol CHEBI:93706 ChEBI C18H21NO ZMISODWVFHHWNR-UHFFFAOYSA-N C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O 952 0.878 983 988 NIST20 HighRes MSMS Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Diphenylmethanes 7.43
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN MSI2B Regular 11.551 109.1007 [M+H-C6H14O]+ 20 1.655 1069942 0.908 Tetradecahydrocyclododeca[c]furan 1,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca[c]furan 170687 PubChem C14H26O ZOMKNVYKXOZLFE-UHFFFAOYSA-N C1CCCCCC2COCC2CCCC1 690 0.914 873 906 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Tetrahydrofurans Tetrahydrofurans 8.48
3,4,7-TRIMETHYL-2E,6-OCTADIEN-1-OL MSI2B Regular 11.563 151.1474 [M+H-H2O]+ 20 2.233 1618720 0.739 3,4,7-Trimethyl-2E,6-octadien-1-ol LMFA05000125 LipidMaps C11H20O ZPIKDJYPRJOHLN-YRNVUSSQSA-N OC/C=C(/C(CC=C(C)C)C)C 751 0.84 881 919 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Acyclic monoterpenoids 6.14
(E)-N-(4-ACETAMIDOBUTYL)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLAMIDE MSI2B Regular 1.935 131.1175 [M+H-C10H8O3]+ 20 1.277 11360249 0.652 (E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxy-phenyl)acrylamide 23928118 PubChem C16H22N2O4 ZVMGKOAHBAIHLO-SOFGYWHQSA-N CC(=O)NCCCCNC(=O)/C=C/C1=CC(=C(C=C1)O)OC 572 0.74 712 725 NIST20 HighRes MSMS Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 4.26
5-ACETYL-2,6-DIMETHYL-2,3-DIHYDRO-1H-PYRIDIN-4-ONE MSI2B Regular 1.344 150.0913 [M+H-H2O]+ 40 2.303 7955516 0.966 5-ethanoyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one 45359374 PubChem C9H13NO2 ZVVZLQBYQRVNQJ-UHFFFAOYSA-N CC1CC(=O)C(=C(N1)C)C(=O)C 708 0.721 768 776 NIST20 HighRes MSMS Organic compounds Organoheterocyclic compounds Pyridines and derivatives Hydropyridines Tetrahydropyridines 2.98
7-METHYLINDANE-4-CARBOXYLIC ACID ETHYL ESTER MSI2B Regular 3.114 177.091 [M+H-C2H4]+ 40 2.599 586065 0.836 Ethyl 7-methyl-2,3-dihydro-1H-indene-4-carboxylate 7-methylindane-4-carboxylic acid ethyl ester 116991 PubChem C13H16O2 ZZUHUGVNICWMQB-UHFFFAOYSA-N CCOC(=O)C1=C2CCCC2=C(C=C1)C 765 0.761 864 948 NIST20 HighRes MSMS Organic compounds Benzenoids Indanes Indanes 6.28
(4AR,5R,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-5-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID MSI2B Regular 5.593 204.0859 [M+H-C30H48O4]+ 20 1.648 2542870 0.989 (4Ar,5R,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (4aR,5R,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 75411913 PubChem C38H61NO9 ZZVZUHRMTUSANL-ZCPAVAOISA-N CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4(C3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)O)C)C)C)CO)O)O 921 0.866 965 971 NIST20 HighRes MSMS Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpene glycosides 8.09
METABOLITES_END
#END